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
-4.8849 0.8696 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 2.4561 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 2.1986 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 2.0843 -1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -0.1683 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 1.9562 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -3.2894 -0.7172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3405 -3.3533 0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0535 -2.0100 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -2.1781 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 -0.7745 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 -1.0358 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 0.1696 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 -3.5940 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -4.6806 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 0.0418 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 -0.5682 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 1.2862 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 -1.0863 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 1.0417 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 0.5373 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 1.4392 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 -0.0859 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8572 0.9793 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8487 2.0883 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 1.9493 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 0.4423 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 3.2845 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8363 -4.1115 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -3.3593 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 -2.2436 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 -1.7787 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -2.5059 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 -1.8353 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -2.8982 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -3.5454 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 -4.6072 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -4.7975 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 -4.7294 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -5.5331 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 -1.2678 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -1.9225 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2618 2.9009 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 1.9603 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 1.8525 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 0.9719 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 2.0038 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 2.7212 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 0.2966 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -0.0260 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2592 1.5166 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 3.3035 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 3.8355 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 3.7848 -0.7752 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 45 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 15 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 16 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 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 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 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
(9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
4.2 InChl
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
4.3 InChlKey
OGJPBGDUYKEQLA-NEPJUHHUSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3
4.5 lsomeric SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)OC)OCO3
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 |
| 红花五味子 |
Redflower Magnoliavine |
Schisandra rubriflora |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
