3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.7526 -0.6804 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -2.1982 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8233 -2.0384 1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -2.2492 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -2.2251 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 -0.0384 0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 3.2441 -0.9133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6157 3.3384 0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6667 1.8903 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 2.2606 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 0.7548 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 1.0282 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -0.1506 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 -0.0803 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 3.6811 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 4.7303 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 0.6035 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -1.1720 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 1.0206 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 -1.1684 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 -0.4098 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -1.2730 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 -1.1625 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 -0.0667 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8606 -1.8159 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -1.6571 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -2.1954 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 -1.9703 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 3.9839 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 3.2371 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 1.5716 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 2.0646 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 2.0030 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 2.6497 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 3.0796 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 4.7290 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 3.6045 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 4.8467 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 5.5186 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 4.8924 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 1.2739 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 1.8825 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5660 -1.5715 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 -2.6663 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 0.8026 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -1.6164 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 -0.6885 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 -2.4120 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -3.0591 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 -2.2483 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -1.2856 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -1.8164 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 -1.1128 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -2.8551 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 42 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 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10R)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-5-ol
4.2 InChl
InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
4.3 InChlKey
BVMLGLOHSDNEJG-NWDGAFQWSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1C)OCO4)OC)OC)OC)O
4.5 lsomeric SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@H]1C)OCO4)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
