3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.4985 2.0485 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 2.1027 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 0.5166 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 2.3114 0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 1.9968 -0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 -0.1565 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -3.3878 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7150 -3.4630 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6355 -2.0720 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -2.3340 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -0.8821 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -1.1432 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 -3.7574 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -4.8241 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 0.0395 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -0.0521 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -0.6926 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9915 -1.1591 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 1.1063 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 0.9961 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 0.3703 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 1.2689 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 0.9675 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -0.1114 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 1.7872 2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9762 2.0517 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 -0.1313 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 3.5262 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 3.0768 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -4.1721 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 -3.4135 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -1.7993 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 -2.2785 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 -2.0347 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 -2.6917 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -4.7882 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -3.6970 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -3.1048 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -4.9381 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 -5.6464 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -4.9313 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 -1.3879 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 -2.0073 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3667 -0.9792 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 0.8269 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 2.5790 3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 1.7973 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 2.9637 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 2.0105 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 1.1912 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 -1.2147 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 0.2509 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5201 0.0809 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 4.2619 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 3.9145 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 3.3717 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 3.5485 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 2.7275 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 3.8201 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 24 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
23 24 2 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10R)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-5-ol
4.2 InChl
InChI=1S/C23H30O6/c1-12-8-14-10-16(24)20(26-4)22(28-6)18(14)19-15(9-13(12)2)11-17(25-3)21(27-5)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
4.3 InChlKey
RCPUCQCVTDMJGJ-QWHCGFSZSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)O
4.5 lsomeric SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)OC)OC)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 |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
