3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.2917 3.1018 2.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 1.7337 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2513 1.7780 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.6859 -2.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.6794 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -2.9382 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -3.1274 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7795 -4.3764 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 1.0085 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 1.7294 2.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6454 1.8026 2.7563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9637 1.2587 0.7554 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4840 0.5206 2.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 -0.2449 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 0.4914 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 0.9577 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 2.2532 4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3501 -0.8827 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 -0.1566 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 -1.0348 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 1.1661 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -0.1182 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -2.2759 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 1.1755 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 0.5508 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 -2.4098 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 -3.0314 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 1.5391 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 1.4591 -1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 2.0858 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 0.1768 -3.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -3.4524 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 -3.6687 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -4.8218 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8606 2.0421 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 2.5509 -2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 3.1639 -3.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 2.6161 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 1.7904 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 0.4696 3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 -0.3821 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -0.0694 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 0.9306 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 1.4548 4.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 2.4851 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 3.1574 4.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 1.4702 4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 3.1140 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9924 -0.5782 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 1.6744 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3317 0.8951 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 2.3940 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.1845 -4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 1.1955 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -0.2232 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 -2.6691 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 -4.2650 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 -3.8519 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -4.2155 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 -4.3633 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 -2.8669 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -5.9131 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 -4.4170 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -4.5283 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8536 2.1333 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 1.0863 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 2.8480 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 2.5153 -3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4366 2.5136 -4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 3.3486 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 4.1272 -3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 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 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 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 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 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 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 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 51 1 0 0 0 0
29 52 1 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 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] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1
4.3 InChlKey
BKGUPIVDQHHVMV-TWJXSMCESA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)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 |
- |
| 红花五味子 |
Redflower Magnoliavine |
Schisandra rubriflora |
| 毛曼陀罗花 |
Hairy Datura Flower |
Datura innoxia |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
