Chem 203 December 15, Final Exam Part II Problem 2 of 3 (30 points)
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1 Name: Chem 203 December 15, 2012 Final Exam Part II Problem 2 of 3 (30 points) Select and submit TWO OUT OF THE THREE PROBLEMS FROM PART II for grading. Do not submit three problems. If you wish to unstaple the pages, please initial each page. Books, notes, lecture videos, calculators, rulers, and laptop computers are permitted as is wireless (or wired) internet access and appropriate software (e.g, Pymol, Macromodel/Maestro, Excel, NMRPrediction, Chemdraw, ElComp, MolE, etc.). Catalogs of molecular structures (e.g., the Aldrich catalog, the Merck Index, etc.) or databases of molecular structures (such as wireless access to SciFinder Scholar, the Sigma-Aldrich website, etc.) are NOT PERMITTED. USE OF SUCH ITEMS CONSTITUTES ACADEMIC DISHNONESTY, WILL RESULT IN A FAILING GRADE (F) IN THE CLASS, AND MAY RESULT IN EXPULSION FROM THE Ph.D. PROGRAM. If you wish to use a laptop computer, please be willing to share briefly with others when needed.
2 The following spectral data are provided for a compound with a molecular formula C 9 H 10 O : IR (thin film from CHCl 3 solution on NaCl plates), 500 MHz 1 H NMR, MHz 13 C NMR, DEPT-90, DEPT-135, COSY, HMQC, HMBC, TOCSY and NOESY. Using these data, determine the structure of the compound and assign all of the 1 H and 13 C resonances to their respective atoms in the structure. Make sure to determine the stereochemistry of the compound and to clearly assign 1 H resonances to the appropriate diastereotopic protons. All NMR spectra were measured in deuterodimethyl sulfoxide, CD 3 SOCD 3. The 1 H resonance associated with the CD 3 SOCD 2 H isotopic impurity overlaps with resonance f and is marked on the 1 H NMR spectrum. HINT: The molecule contains a bicycloheptane ring system. Note that small bicyclic ring systems such as bicycloheptanes often show W-coupling (long-range J HH coupling) in the 1 H NMR spectrum. bicyclo[3.2.0]heptane bicyclo[.1.0]heptane bicyclo[2.2.1]heptane bicyclo[3.1.1]heptane MAKE SURE TO COMPLETELY ANSWER THE QUESTIONS a-e ON PAGES 2-. a. Write the structure of the molecule. If there are any aspects of your structure that don't seem to make sense, please feel free to comment on them below:
3 b. Tabulate the shifts of the 1 H resonances (a-j) in order of descending chemical shift. Provide an appropriate name for each multiplet (e.g., s, d, t, q, quintet, sextet, septet, octet, dd, ddd, dt, td, dddd, tt, qd, dq, etc.) and list its coupling constants in appropriate order; also list its integral [e.g., a: 3.30 (t, J = 7.3 Hz, 3 H)]. If a resonance is not described by a well-defined multiplet, name it as m and give its range [e.g., c: (m, 2 H)]. a: b: c: d: e: f: g: h: i: j: c. Redraw the structure of the molecule below and write the letter (a-j) of each 1 H resonance next to the proton or protons to which it corresponds. If the assignment of a particular resonance is uncertain, please indicate this.
4 d. Tabulate the shifts of the 13 C resonances (1-9) in order of descending chemical shift. Make sure to report the chemical shift of each carbon resonances to the nearest tenth of, unless two have the same value, in which case you may report it to the nearest hundredth. 1: 2: 3: : 5: 6: 7: 8: 9: e. Redraw the structure of the molecule below and write the number (1-9) of each 13 C resonance next to the carbon or carbons to which it corresponds. If the assignment of particular resonance is uncertain, please indicate this.
5
6 Integral H spectrum a b c d e f g h, i j
7 DU=/v, USER=nmr12t, NAME=Fin_3_500, EXPNO=1, PROCNO=1 F1=15.009, F2=-1.009, MI=0.25cm, MAXI= cm, PC=.000 # ADDRESS FREQUENCY INTENSITY [Hz] [PPM]
8 Integral H spectrum b
9 Integral H spectrum c d e H2O f + C2HD5SO
10 Integral H spectrum g h i j
11 Z-restored spin-echo 13C spectrum with 1H decoupling C{1H} dept135 dept
12 Z-restored spin-echo 13C spectrum with 1H decoupling 13C{1H} dept135 dept90
13 Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 5 PROCNO 1 gcosy60 F2 - Acquisition Parameters Date_ Time INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG cosygp60.prd TD 208 SOLVENT DMSO NS DS 16 SWH Hz FIDRES Hz AQ sec RG DW usec DE 6.00 usec TE K d sec D sec d sec D sec IN sec 2 ======== CHANNEL f1 ======== NUC1 1H P usec PL db SFO MHz 3 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPX % GPX % GPY % GPY % GPZ % GPZ % P usec F1 - Acquisition parameters ND0 1 TD 512 SFO MHz FIDRES Hz SW.998 FnMODE undefined F2 - Processing parameters WDW SINE PC 1.00 F1 - Processing parameters MC2 QF WDW SINE D NMR plot parameters CX cm CX cm F2PLO 5.99 F2LO Hz F2PHI F2HI Hz F1PLO 5.99 F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
14 gtocsy Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 6 PROCNO 1 2 F2 - Acquisition Parameters Date_ Time INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG mlevgp_mo TD 208 SOLVENT DMSO NS DS 16 SWH Hz FIDRES Hz AQ sec RG DW usec DE 6.00 usec TE K d sec D sec D sec d sec D sec FACTOR1 IN sec l1 2 SCALEF 6 ======== CHANNEL f1 ======== NUC1 1H P usec p usec P usec p usec P usec PL db PL db SFO MHz 3 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPX % GPX % GPY % GPY % GPZ % GPZ % P usec F1 - Acquisition parameters ND0 1 TD 512 SFO MHz FIDRES Hz SW.998 FnMODE undefined F2 - Processing parameters WDW SINE PC 1.0 F1 - Processing parameters MC2 QF WDW SINE D NMR plot parameters CX cm CX cm F2PLO 5.99 F2LO Hz F2PHI F2HI Hz F1PLO 5.99 F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
15 ghmqc Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 7 PROCNO 1 F2 - Acquisition Parameters Date_ Time INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG invgp.wu TD 208 SOLVENT DMSO NS 8 DS 16 SWH Hz FIDRES Hz AQ sec RG 3251 DW usec DE 6.50 usec TE K CNST d sec D sec d sec d sec d sec D sec d sec IN sec ======== CHANNEL f1 ======== NUC1 1H P usec p usec PL db SFO MHz 75 ======== CHANNEL f2 ======== CPDPRG2 garp NUC2 13C P usec PCPD usec PL db PL db SFO MHz 100 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPNAM3 sine.100 GPX % GPX % GPX % GPY % GPY % GPY % GPZ % GPZ % GPZ % P usec 125 F1 - Acquisition parameters ND0 2 TD 512 SFO MHz FIDRES Hz SW FnMODE undefined 150 F2 - Processing parameters WDW EM LB 5.00 Hz PC 1.0 F1 - Processing parameters MC2 QF SF MHz WDW QSINE SSB D NMR plot parameters CX cm CX cm F2PLO 5.99 F2LO Hz F2PHI F2HI Hz F1PLO F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
16 ghmqc Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 7 PROCNO 1 F2 - Acquisition Parameters Date_ Time INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG invgp.wu TD 208 SOLVENT DMSO NS 8 DS 16 SWH Hz FIDRES Hz AQ sec RG 3251 DW usec DE 6.50 usec TE K CNST d sec D sec d sec d sec d sec D sec d sec IN sec 35 ======== CHANNEL f1 ======== NUC1 1H P usec p usec PL db SFO MHz ======== CHANNEL f2 ======== CPDPRG2 garp NUC2 13C P usec PCPD usec PL db PL db SFO MHz 0 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPNAM3 sine.100 GPX % GPX % GPX % GPY % GPY % GPY % GPZ % GPZ % GPZ % P usec F1 - Acquisition parameters ND0 2 TD 512 SFO MHz FIDRES Hz SW FnMODE undefined 5 F2 - Processing parameters WDW EM LB 5.00 Hz PC 1.0 F1 - Processing parameters MC2 QF SF MHz WDW QSINE SSB D NMR plot parameters CX cm CX cm F2PLO.005 F2LO Hz F2PHI 0.99 F2HI Hz F1PLO F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
17 ghmbc optimised for 10 Hz couplings Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 8 PROCNO 1 F2 - Acquisition Parameters Date_ Time 0.37 INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG ghmbc.wu TD 096 SOLVENT DMSO NS 8 DS 16 SWH Hz FIDRES Hz AQ sec RG DW usec DE 6.00 usec TE K CNST d sec D sec d sec D sec d sec D sec IN sec ======== CHANNEL f1 ======== NUC1 1H P usec p usec PL db SFO MHz 75 ======== CHANNEL f2 ======== NUC2 13C P usec PL db SFO MHz 100 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPNAM3 sine.100 GPX % GPX % GPX % GPY % GPY % GPY % GPZ % GPZ % GPZ % P usec 125 F1 - Acquisition parameters ND0 2 TD 512 SFO MHz FIDRES Hz SW FnMODE undefined 150 F2 - Processing parameters SI 208 WDW SINE PC 1.0 F1 - Processing parameters MC2 QF SF MHz WDW SINE D NMR plot parameters CX cm CX cm F2PLO 5.99 F2LO Hz F2PHI F2HI Hz F1PLO F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
18 ghmbc optimised for 10 Hz couplings Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 8 PROCNO 1 F2 - Acquisition Parameters Date_ Time 0.37 INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG ghmbc.wu TD 096 SOLVENT DMSO NS 8 DS 16 SWH Hz FIDRES Hz AQ sec RG DW usec DE 6.00 usec TE K CNST d sec D sec d sec D sec d sec D sec IN sec 35 ======== CHANNEL f1 ======== NUC1 1H P usec p usec PL db SFO MHz ======== CHANNEL f2 ======== NUC2 13C P usec PL db SFO MHz 0 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPNAM3 sine.100 GPX % GPX % GPX % GPY % GPY % GPY % GPZ % GPZ % GPZ % P usec F1 - Acquisition parameters ND0 2 TD 512 SFO MHz FIDRES Hz SW FnMODE undefined 5 F2 - Processing parameters SI 208 WDW SINE PC 1.0 F1 - Processing parameters MC2 QF SF MHz WDW SINE D NMR plot parameters CX cm CX cm F2PLO 5.99 F2LO Hz F2PHI F2HI Hz F1PLO F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
19 full proton gnoesy Current Data Parameters USER nmr12t NAME Fin_3_500 EXPNO 11 PROCNO 1 F2 - Acquisition Parameters Date_ Time 6.9 INSTRUM cryo500 PROBHD 5 mm CPTCI 1H- PULPROG noesygptp TD 208 SOLVENT DMSO NS 2 DS 16 SWH Hz FIDRES Hz AQ sec RG DW usec DE 6.00 usec TE K D sec D sec D sec D sec d sec IN sec 2 ======== CHANNEL f1 ======== NUC1 1H P usec P usec PL db SFO MHz 3 ====== GRADIENT CHANNEL ===== GPNAM1 sine.100 GPNAM2 sine.100 GPX % GPX % GPY % GPY % GPZ % GPZ % P usec F1 - Acquisition parameters ND0 2 TD 512 SFO MHz FIDRES Hz SW FnMODE undefined F2 - Processing parameters WDW QSINE SSB 2 PC 1.0 F1 - Processing parameters MC2 TPPI WDW QSINE SSB D NMR plot parameters CX cm CX cm F2PLO F2LO Hz F2PHI F2HI Hz F1PLO F1LO Hz F1PHI F1HI Hz F2PPMCM /cm F2HZCM Hz/cm F1PPMCM /cm F1HZCM Hz/cm
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