3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
7.3772 -1.3456 -0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7651 0.1536 -0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -2.9527 -0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9380 -1.3386 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 0.9689 0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1646 -0.6875 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6642 -0.4609 -0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0270 0.4571 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4061 1.0252 -0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0242 2.0317 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 0.3026 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 1.8587 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -2.0466 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -0.0347 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 2.4569 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 -1.1043 -0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3080 1.5655 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8873 1.2605 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 -1.5305 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 -2.2465 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -0.7599 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 0.2150 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.4775 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 0.6749 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -1.3209 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3006 1.3504 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1225 0.5355 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 1.3392 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 -0.7841 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 -1.0191 0.4898 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5866 0.3265 0.2347 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4915 2.3172 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 -1.9292 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 -1.7561 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 -0.5605 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 0.3559 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 3.0398 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 2.0010 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0585 2.6325 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5814 2.0743 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -2.1216 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -2.8884 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 3.1244 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 2.9106 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -1.1420 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 0.4767 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 1.3801 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 2.2008 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -2.5400 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 -2.3891 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 -3.1861 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -1.1342 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 -1.4464 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 0.2045 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 3.5117 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 2.1866 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -0.3282 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 0.6910 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 1.3874 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 -2.1826 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3850 1.1998 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1486 2.3711 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9344 1.3019 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 0.5994 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8624 -0.2703 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7509 1.4751 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 1.0340 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 2.2958 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -1.7435 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 -0.3903 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9123 0.7485 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 3.3099 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 1.7918 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 2.4559 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8738 -0.8438 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -2.8557 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0244 -1.4222 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 -2.2142 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1894 1.0238 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 -3.4458 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 75 1 0 0 0 0
2 31 1 0 0 0 0
2 79 1 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 22 2 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 32 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,26-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
QWQDOXKORDLUFG-JKBYBQJKSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(C(CC5(CCC43C)C)O)(C)C(=O)O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=C1C[C@]([C@@H](C2)O)(C)C(=O)O)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)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 |
| 刺果甘草 |
Pricklyfruit Licorice |
Glycyrrhiza pallidiflora |
| 十大功劳叶 |
leaf of leatherleaf Mahonia |
Folium Mahoe |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
| 云南甘草 |
Yunnan Licorice |
Glycyrrhiza yunnanensis |
| 蜘蛛香 |
Jatamans Valeriana |
Valeriana jatamansii [Syn. Valeriana wallichii ] |
7. 相关靶点
8. 相关疾病
