3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-6.1681 1.6691 -1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0575 -2.0181 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 -0.0805 0.7327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9280 0.2068 0.7115 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3570 -0.7400 -0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3643 0.6323 -0.7498 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3945 -0.3916 0.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4039 0.6152 0.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7606 -0.3248 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 0.0715 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 1.4514 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 -1.3300 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 0.3340 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 0.1073 2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -2.2641 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 2.1506 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 1.2278 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7887 -1.4625 -1.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5501 1.8438 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -1.8524 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -1.9010 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 2.1139 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -0.6195 1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 0.8857 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 -2.5825 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 2.5764 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -0.7588 -2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -0.9972 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 0.2721 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 0.7871 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5990 -2.6173 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 2.9952 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 -0.3333 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6244 0.1522 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 0.0056 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 0.1092 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 1.8896 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 1.9265 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -1.8326 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 -1.6476 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 1.3845 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 -0.0484 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 0.6549 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 -0.9176 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 -2.7041 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 -2.7689 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 2.4282 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 2.7300 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 1.6392 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -1.9520 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3153 1.5757 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 2.9374 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2312 -1.5110 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 -2.9467 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7904 -0.3576 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -1.7061 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -0.1892 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 1.9768 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 0.6195 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 0.5738 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 -2.2459 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 -3.6708 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 2.1468 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 3.6657 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 -0.3960 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 -0.3606 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 -1.8472 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 -0.8404 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 -0.5946 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8288 -2.0796 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 1.3289 -3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 -0.2341 -3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 -0.1332 -3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 0.5198 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8862 0.5208 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8867 1.8755 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -2.2231 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -3.6898 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 2.7536 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 4.0448 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 2.6413 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7024 -1.7431 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 81 1 0 0 0 0
2 18 1 0 0 0 0
2 82 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 25 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 26 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 31 2 0 0 0 0
22 26 1 0 0 0 0
22 32 2 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
4.2 InChl
InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1
4.3 InChlKey
GESZMTVZGWZBPW-IHIDZKKCSA-N
4.4 Canonical SMILES
CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
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 |
| 刺芒柄花 |
Restharrow |
Ononis spinosa |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 红花 |
Safflower |
Flos Carthami |
| 牡荆子 |
Viticis Canbifoliae Fructus |
- |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
| 铺地蜈蚣 |
Cernuous Clubmoss |
Lycopodium cernuum |
| 伸筋草 |
Common Clubmoss Herb |
Herba Lycopodii |
| 伸筋草 |
Common Clubmoss Herb |
Herba Lycopodii |
| 藤石松 |
- |
Lycopodium casuarinoides |
7. 相关靶点
8. 相关疾病
