. 2014 Jan 7;12(1):176–192. doi: 10.3390/md12010176

Table 2.

Experimental and computed δ ¹³C for okadaic acid and the studied diasteroisomer.

C	1-Gas (CDCl₃)	1-CHCl₃ (CDCl₃)	2-Gas (CDCl₃)	2-CHCl₃ (CDCl₃)	Expt (CDCl₃)	Expt (CD₃OD)	1-Gas (CD₃OD)	1-CH₃OH (CD₃OD)	2-Gas (CD₃OD)	2-CH₃OH (CD₃OD)
1	178.7	179.5	172.9	172.5	177.1	182.2	180.2	180.7	174.3	176.0
2	76.2	76.5	73.9	74.8	77.0	76.0	76.8	77.1	74.5	75.8
3	42.1	42.1	43.2	43.0	42.8	46.1	42.4	42.2	43.4	43.0
4	66.8	67.6	68.3	68.0	69.8	68.2	67.3	68.1	68.8	67.8
5	31.1	31.3	30.9	30.7	32.0	33.1	31.3	31.4	31.1	30.9
6	31.2	31.3	35.3	35.7	27.5	28.2	31.4	31.5	35.5	35.9
7	73.1	72.4	71.4	71.0	72.0	73.2	73.7	72.8	71.9	71.2
8	94.8	94.4	94.5	93.6	97.0	97.1	95.6	95.1	95.2	93.0
9	123.5	120.2	123.3	120.2	121.9	123.5	124.5	119.7	124.3	118.7
10	138.3	140.9	138.4	141.7	139.9	138.8	139.4	143.9	139.5	144.0
11	34.5	34.6	31.6	31.3	33.6	33.4	34.7	35.0	31.8	31.6
12	70.1	69.7	67.5	68.3	72.0	71.4	70.7	70.5	68.0	67.5
13	46.3	45.9	46.2	45.7	42.6	42.9	46.6	46.2	46.5	46.1
14	136.3	136.8	134.0	135.0	136.9	137.2	137.4	139.1	135.1	135.3
15	134.2	133.4	139.6	138.5	131.8	131.9	135.3	133.6	140.8	138.2
16	76.6	76.5	74.9	75.2	79.6	80.2	77.2	76.8	75.5	75.3
17	30.6	30.6	29.0	28.9	31.1	31.0	30.8	30.6	29.2	29.0
18	36.7	36.9	33.1	33.3	37.7	37.7	36.9	37.3	33.3	33.5
19	101.9	101.8	104.1	103.4	106.1	106.5	102.7	102.6	104.9	104.2
20	35.9	35.6	35.7	35.6	33.2	33.4	36.1	35.8	36.0	35.8
21	26.3	26.2	26.5	26.6	27.0	27.5	26.5	26.3	26.6	26.9
22	72.4	72.5	72.9	70.1	70.2	71.1	72.9	72.8	73.5	70.3
23	75.5	75.3	73.1	72.5	76.9	78.1	76.1	75.9	73.7	73.4
24	72.7	72.4	72.9	72.7	71.6	71.8	73.3	73.0	73.4	73.8
25	152.3	151.4	148.8	149.8	145.2	146.7	153.5	151.9	150.0	152.6
26	87.6	87.0	90.9	89.6	85.3	86.2	88.3	87.5	91.6	90.9
27	63.0	63.1	72.3	71.1	65.0	65.8	63.5	63.5	72.8	71.8
28	33.9	34.1	38.5	39.9	35.7	36.3	34.1	34.4	38.7	40.9
29	33.7	33.8	41.9	41.6	31.5	32.0	33.9	34.3	42.2	41.9
30	74.1	74.4	72.5	74.6	75.5	76.7	74.7	74.9	73.1	75.3
31	29.9	29.9	34.3	34.6	27.8	28.5	30.1	30.0	34.5	34.9
32	26.6	26.8	23.5	24.9	26.8	27.5	26.8	27.0	23.6	25.1
33	31.8	32.0	29.4	29.4	30.8	30.6	32.0	32.2	29.5	29.8
34	91.6	92.2	93.6	93.9	96.0	96.5	92.3	93.0	94.3	94.8
35	38.2	38.6	37.5	37.7	36.3	36.6	38.4	39.0	37.7	38.2
36	21.7	21.8	21.1	22.0	19.2	19.4	21.8	22.0	21.2	22.2
37	27.3	27.9	25.3	26.4	25.9	26.1	27.5	28.1	25.5	26.7
38	60.7	60.7	58.2	58.5	60.8	60.9	61.1	61.3	58.6	59.3
39	10.6	10.5	12.0	12.3	11.1	10.6	10.6	10.5	12.0	12.4
40	15.1	14.8	13.0	12.4	16.6	16.6	15.2	14.7	13.0	12.7
41	109.8	110.4	117.5	118.3	113.0	112.6	110.7	111.8	118.5	118.8
42	15.9	15.6	12.4	11.9	16.3	16.9	16.0	15.6	12.4	12.2
43	22.3	22.1	20.3	20.0	23.5	22.9	22.4	22.1	20.4	20.1
44	24.6	25.1	20.3	19.8	27.7	27.5	24.7	25.3	20.4	19.2

1-gas (CDCl₃): δ_scaled computed for 1 in the gas phase and scaled against experimental data obtained in CDCl₃ solution. 1-CHCl₃ (CDCl₃): δ_scaled computed for 1 using a CHCl₃ solvation model and scaled against experimental data obtained in CDCl₃ solution. 2-gas (CDCl₃): δ_scaled computed for 2 in the gas phase and scaled against experimental data obtained in CDCl₃ solution. 2-CHCl₃ (CDCl₃): δ_scaled computed for 2 using a CHCl₃ solvation model and scaled against experimental data obtained in CDCl₃ solution. Expt (CDCl₃): Experimental NMR data of 1 obtained in CDCl₃ solution. Expt (CD₃OD): Experimental NMR data of 1 obtained in CD₃OD solution. 1-gas (CD₃OD): δ_scaled computed for 1 in the gas phase and scaled against experimental data obtained in CD₃OD solution. 1-CH₃OH (CD₃OD): δ_scaled computed for 1 using a CH₃OH solvation model and scaled against experimental data obtained in CD₃OD solution. 2-gas (CD₃OD): δ_scaled computed for 2 in the gas phase and scaled against experimental data obtained in CD₃OD solution. 2-CH₃OH (CD₃OD): δ_scaled computed for 2 using a CH₃OH solvation model and scaled against experimental data obtained in CD₃OD solution.