3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-1.5731 2.9754 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 1.7663 -0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 -2.7747 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -2.2495 -1.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1117 0.3608 -0.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3275 -2.2272 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -1.9405 1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -2.9971 -0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 3.4840 -2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 2.8196 1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7053 2.1567 2.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5533 2.0543 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3611 0.6981 2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 0.8522 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 4.2458 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -0.3031 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 2.9556 3.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 -0.4688 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -0.8328 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 1.0974 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -0.6881 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -1.4892 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9806 -1.7455 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 0.0738 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 -1.2225 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 -1.5909 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -2.1206 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 2.3916 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 1.5334 -2.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8154 -3.1195 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -3.6619 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4328 1.7210 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 0.5176 -3.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -2.9204 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 -1.3489 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -2.4439 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 1.7316 -2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 2.7099 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 2.1751 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 2.7577 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 0.4652 3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 0.5483 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1226 4.9146 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 4.2442 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 4.7113 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 3.9686 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 2.4769 4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 3.0232 4.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 3.4730 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 2.1262 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -0.2377 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -2.4367 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -3.1142 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -4.1304 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 -4.0809 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 -4.1503 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 -3.8753 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5120 1.7648 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9444 2.0676 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 2.3732 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -0.1162 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 1.0203 -4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 -0.1288 -4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3237 -3.6942 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -3.4004 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 -2.2357 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 -1.7416 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 -1.6431 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9658 -0.2617 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -1.9519 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 -1.7326 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 -3.2602 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 1.1148 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 3.3251 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 2.1713 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 3.3834 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 25 1 0 0 0 0
6 34 1 0 0 0 0
7 26 1 0 0 0 0
7 35 1 0 0 0 0
8 27 1 0 0 0 0
8 36 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
29 33 1 0 0 0 0
29 37 2 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9S,10S)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11-/t16-,27-,29-/m0/s1
4.3 InChlKey
RHABJANPSGWEFC-MRFZJNLZSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C(=C(C=C3CC(C1(C)O)C)OC)OC)OC)OC)OC)OC
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]([C@]1(C)O)C)OC)OC)OC)OC)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
