3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-6.8638 0.3118 -1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 0.8701 -0.1397 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8127 -0.4515 0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8847 0.9078 0.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6924 -0.3032 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7411 -0.5280 0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5834 0.7269 0.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5723 -1.6977 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 2.1015 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 -1.6158 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 0.1038 0.0752 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8805 2.0709 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 2.1212 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 0.6195 0.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1719 1.6196 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 0.9250 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -1.8296 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 -0.4785 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 -0.4356 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6163 -0.7690 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 0.7541 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -0.6670 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 1.7080 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 -1.8420 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -0.8771 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2312 1.7000 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4885 0.3633 -1.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5847 -0.1226 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1556 -2.1597 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -2.1397 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 -0.9868 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 0.8999 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -0.5654 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -1.8678 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 -2.6026 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 3.0185 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 2.2206 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -1.7562 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 -2.4858 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 0.0004 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 2.8838 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 2.3666 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 2.9776 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 2.4483 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7325 0.7732 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 1.8207 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7027 2.1491 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 1.6553 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -0.0367 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 1.2160 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -2.0068 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -2.6834 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 0.4644 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -1.2632 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -0.6824 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 0.5122 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -1.1499 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -0.8369 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 1.6370 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 -0.1177 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9813 0.8196 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4257 -0.5427 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5321 2.7059 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 1.5666 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -2.8137 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1003 2.0009 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 2.4769 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9087 0.3420 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5458 -0.1802 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4554 -0.6980 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 0.9197 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 -2.3460 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1248 -2.6636 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 -2.6557 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 -2.1627 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 -3.0666 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 -2.1715 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0463 -1.0596 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7357 -1.8807 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 -0.1261 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 1.0882 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 81 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 16 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 32 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 24 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1
4.3 InChlKey
XVXPXUMUGATHPD-JMJRLLIOSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 白花菜子 |
Semen Cleomis |
- |
| 白花蛇舌草 |
all - grass of Spreading Hedyotis |
Herba Hedyotis Diffusae |
| 白茅根 |
Lalang Grass Rhizome |
Rhizoma Imperatae |
| 白茅根 |
Lalang Grass Rhizome |
Imperata cylindrica var. major |
| 大蒜 |
Garlic |
Bulbus Allii |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 冬瓜子 |
Benincasae Semen |
- |
| 马钱子 |
Nux Vomica |
Semen Strychni |
| 茅根 |
Japanese Buttercup |
Ranunculus japonicus |
7. 相关靶点
8. 相关疾病
