3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-3.8201 -1.3747 -3.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -0.6291 2.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 1.4062 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -4.6692 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 4.4629 0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 -3.1090 2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 3.9532 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 1.6835 -1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 -1.5115 -1.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0332 -0.4757 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7682 -1.1958 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 -0.2854 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 -1.6492 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3833 0.8021 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -2.9712 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5345 -0.7931 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -0.8381 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 0.5294 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -2.9323 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8126 2.1348 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -1.3548 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 1.6113 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 -3.4206 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 3.1872 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -2.6323 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 2.9253 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 -0.8163 3.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 1.4758 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 -5.7494 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 5.1832 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -3.4653 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 4.3354 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 1.2439 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 1.8388 -2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7294 0.4412 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 1.6212 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 0.2237 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 0.8138 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 0.4862 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 -1.6563 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6323 -0.1244 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 -1.2254 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 0.0121 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -3.2462 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 -3.6562 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -3.1719 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 0.0317 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0194 -0.9217 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 -1.6968 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 -1.7740 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4919 -3.5608 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 2.3503 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 -0.1155 4.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -1.8344 3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -0.6138 3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 -5.8314 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 -5.6137 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 -6.6749 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 6.1838 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 5.2798 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 4.6844 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -4.5428 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 -2.9150 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -3.2184 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 5.1581 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 4.6800 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 3.5001 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 2.4722 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1969 -0.0392 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7137 2.0811 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 -0.4075 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8852 0.6440 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 50 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 38 2 0 0 0 0
36 70 1 0 0 0 0
37 38 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
4.2 InChl
InChI=1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3/t17-,30-/m0/s1
4.3 InChlKey
AZQOQICAWOAGEN-ZOKDDAQRSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
4.5 lsomeric SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
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
