3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
7.0536 -1.3425 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8920 0.7487 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 0.8973 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4013 -0.4822 0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9657 -0.4482 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7861 0.5831 -0.5291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6412 0.3755 -0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5523 1.7534 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -0.3444 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -0.3437 0.4414 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0490 1.7978 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 1.0797 0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2121 0.3046 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 1.9079 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 -1.3406 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -1.9095 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 1.7716 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 1.7226 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -1.1942 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6342 -1.1951 -0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2917 0.1111 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 -0.1880 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -1.3579 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -2.0149 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 1.0214 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1711 -1.4285 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7378 -0.0070 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 1.9130 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7020 0.9184 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 1.0979 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5512 -2.2853 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7661 -2.1218 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -1.0278 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -0.1188 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 2.7818 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 1.3789 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 -0.7163 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 2.3706 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 2.3676 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 2.3376 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 2.6762 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 -1.1148 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -2.3989 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -2.4098 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 -2.4855 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 2.7765 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 1.2342 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 1.2288 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 1.9271 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 2.7126 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.8444 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3011 -1.6424 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -0.0885 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 -0.3385 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 1.1881 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 0.2556 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -1.2397 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6353 -0.1818 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -1.1141 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 -2.3569 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -1.7271 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 -3.0689 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 2.0121 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8348 -0.0536 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 0.3496 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 1.4471 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 2.0213 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 2.9203 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 0.7421 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 0.4812 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 2.0029 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8304 0.6319 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 1.1694 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 2.1232 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1480 -3.3007 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 -2.3642 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 -1.8513 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8614 -2.1185 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4421 -3.1679 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -1.6522 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2532 -2.2924 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8533 0.7859 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 81 1 0 0 0 0
2 25 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 15 1 0 0 0 0
4 33 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 14 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 24 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 24 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 26 1 0 0 0 0
23 59 1 0 0 0 0
23 60 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
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
ZEGUWBQDYDXBNS-FVFJQADASA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O
4.5 lsomeric SMILES
-
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 葛根 |
root of lobed kudzuvine |
Radix Puerariae |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
| 瓜蒌 |
Trichosanthes Kirilowii Maxim |
- |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 鸡骨草 |
Canton Love-pea Vine |
Herba Abri |
| 南鹤虱 |
Fructus Carotae |
- |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
| 委陵菜 |
Chinese Cinquefoil |
Herba Potentillae Chinensis |
| 相思子 |
Abrus Precatorius L. |
- |
7. 相关靶点
8. 相关疾病
