3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
6.3069 0.3170 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6266 2.1940 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3068 -1.0983 -0.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5158 0.2503 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0285 0.2168 -0.6021 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6929 -0.9456 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7323 -0.9953 0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5584 -2.2552 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -2.3126 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 -1.0750 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 1.4140 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 0.2885 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 1.5217 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5299 -2.2580 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 1.5605 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 -1.4529 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 -1.0098 0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8994 0.2914 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8016 0.2411 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 0.1727 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 1.4949 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9859 -2.0513 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 -0.7185 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 1.4047 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 -1.4808 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 -2.1521 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 -0.6418 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8489 1.7911 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7483 0.5490 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -1.6615 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 2.3827 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6155 2.8660 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 1.4585 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1354 1.6937 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 0.4631 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 -0.8125 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -3.2220 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 -2.1654 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 -3.1532 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 -2.5555 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 1.2870 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 2.3616 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5127 1.7078 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 2.3876 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 -3.0351 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 -2.6806 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 2.4125 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 1.8679 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 -0.7937 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -1.4091 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -2.4799 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 0.3955 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 0.6998 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 0.6642 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 -0.8433 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 1.5256 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 2.4380 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -3.0124 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 -1.7465 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 0.0880 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3794 -0.4518 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -1.6197 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 2.3029 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 1.1147 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -2.3758 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -0.6909 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8478 -1.7153 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9552 -2.1150 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 -2.0062 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 -3.1664 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 -0.4175 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6841 -1.5102 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1463 0.2575 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6218 0.7861 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5859 -1.0224 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -1.8795 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -2.6046 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3900 2.6550 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 1.6853 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8810 3.2891 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5375 3.1562 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0086 3.7687 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8921 2.5026 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 1.8126 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8353 0.8591 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6442 2.6105 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 21 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29+,30-,31+,32+/m0/s1
4.3 InChlKey
HPCVECTWKNBXCO-LNFVHJCCSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4=C5CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)(C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4=C5CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)(C)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
