3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
0.6705 -2.7179 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -1.3710 0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 1.0828 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1924 -0.3444 0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7918 -0.4822 0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9657 1.0827 -0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4734 0.7339 -0.4753 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4225 2.1789 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -0.1346 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 2.0768 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 -0.1338 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0546 0.6966 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.4126 0.8779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9486 1.2441 0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7018 2.4023 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -1.7932 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 2.3937 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 1.4098 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -1.2202 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -0.7599 -0.7748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2374 -0.6041 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 0.9937 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -1.6698 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -0.7661 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 1.2668 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -1.1084 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -0.1174 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 1.5094 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 1.3806 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 1.4848 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5370 -2.5374 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0507 -1.0600 -2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 -3.7040 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -0.5531 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 0.6574 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 3.1764 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 2.1309 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 2.9107 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 2.2209 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -0.8012 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -1.3497 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 3.2459 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 2.6370 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 -2.1597 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 -2.5966 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 3.3582 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 2.3400 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 1.1927 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 2.4758 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 0.8590 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -2.0256 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 -0.7429 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 0.3431 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2612 -0.9662 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 -1.3280 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 1.8711 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 0.9566 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 0.1031 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 -2.6772 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 -1.2979 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 -0.0689 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 -1.6682 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4987 1.6509 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0197 1.9601 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 -0.4946 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1429 -0.0298 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 2.5543 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5633 1.5156 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 1.0803 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5116 2.4487 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 1.3018 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4677 0.9348 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 0.7571 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 2.4834 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 1.3959 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0959 -3.2771 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5946 -2.7941 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -2.6475 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 -1.7464 -2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -0.0543 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1070 -1.3454 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 -2.2506 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -4.6675 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -3.7944 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -3.5081 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 82 1 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 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 19 2 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 40 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3/t21-,22+,23-,24-,25+,28+,29-,30+,31+/m0/s1
4.3 InChlKey
VKGXBRHZFJRMOC-BCZIGNCTSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)OC)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]1CC(CC2)(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
