3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
1.3268 -2.5350 2.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -1.1559 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 -2.7215 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0619 0.2344 -2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2325 -1.5965 -2.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 2.6316 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 3.7980 0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 4.5028 -0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -0.7125 -1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 -1.2864 2.4765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8574 -1.6140 2.8956 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7791 -0.9046 0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9090 -0.5387 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 0.5297 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -0.7446 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -0.2808 3.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 -1.9669 4.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 0.8891 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 -0.0796 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 1.5388 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -1.6562 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5406 -0.3408 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 2.2343 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -1.8779 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 -1.2380 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 2.8616 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 3.2099 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -1.0208 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 -2.5380 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -1.3066 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 -0.6429 -3.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 3.0728 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 4.4819 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 4.8857 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -1.8343 -2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 -1.0352 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5505 -2.1025 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 -1.3034 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5063 -1.8370 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -2.5447 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 -1.6164 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 0.4737 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 -0.5890 3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -0.6819 4.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -0.0793 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 0.6684 3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -2.3797 4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 -2.7216 4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -1.0842 5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -2.3894 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 1.2991 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 -2.1797 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2023 -2.1801 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 -3.5059 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -0.8700 -4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -1.5665 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -0.1247 -3.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 3.2495 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 4.0117 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 2.3183 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 3.7751 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 5.1966 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 5.0306 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 4.7707 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 4.2909 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 5.9385 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -2.0481 -2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4951 -0.6069 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 -2.5186 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8613 -1.0938 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 -2.0453 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 34 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 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 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 30 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 35 2 0 0 0 0
30 36 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 37 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 39 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
4.2 InChl
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28+,30+/m0/s1
4.3 InChlKey
UFCGDBKFOKKVAC-HYSLPFRTSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
4.5 lsomeric SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)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 |
| 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
