3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-0.4642 -0.4533 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 1.3491 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 2.8471 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 -0.9213 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2772 0.9671 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.8860 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1682 -0.6640 -0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3279 -0.0009 -0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3480 -1.6585 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 0.8282 -0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0980 1.5033 -0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4375 -2.4030 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 1.6725 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 -3.1155 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -3.3205 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -0.5096 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -0.1269 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -1.5781 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 -1.3885 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 2.3894 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 0.1414 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 0.0268 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 2.3623 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 -1.2381 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 0.9828 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 2.8096 2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2396 0.3845 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -0.9311 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 0.9104 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 1.9097 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 -2.6355 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -2.6720 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 2.7318 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 1.4396 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -3.4164 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -3.8054 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -4.3624 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 -3.1738 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 0.5524 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 -0.7482 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 -1.0578 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 -1.1396 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 0.5448 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 -0.6258 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -2.3699 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 -1.6975 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -2.1155 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -1.4754 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 -0.4033 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 1.9894 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 2.6112 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 3.3732 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -0.2298 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 -0.6235 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 1.0861 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 -2.0443 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -1.5626 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 2.0028 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 1.9778 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 3.6186 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 3.1830 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 53 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 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
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1
4.3 InChlKey
FBWWXAGANVJTLU-HEXLTJKYSA-N
4.4 Canonical SMILES
CC1CC(C2C(CCCC2(C1(CCC3=CC(=O)OC3)O)C)(C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)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 |
| 单叶蔓荆 |
Simpleleaf Shrub Chastetree |
Vitex rotundifolia [Syn. Vitex trifollia var. simp |
| 单叶蔓荆子 |
Simpleleaf Shrub Chastetree Fruit |
Vitex rotundifolia [Syn. Vitex trifollia var. simp |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 牡荆子 |
Viticis Canbifoliae Fructus |
- |
7. 相关靶点
8. 相关疾病
