3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.2256 0.3187 1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 1.9635 -1.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 2.5589 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 0.3129 2.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9541 1.0783 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8269 -1.1380 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 0.8716 -0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0524 1.3676 0.4563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1789 0.1756 -1.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2604 -0.5107 -0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2132 1.6548 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 -0.0308 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -0.7729 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 -0.2306 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 -0.7158 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2310 0.5385 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 -1.1761 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 0.3787 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 1.5216 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -2.0094 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 2.9832 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 0.1413 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 -2.2223 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 -1.1242 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -2.5582 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1278 0.2607 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3722 -3.6370 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 0.9562 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 -1.4738 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 2.5810 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 1.7558 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -0.6426 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -1.5431 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -0.2780 -3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -1.3087 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4406 -0.8217 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0936 -1.1904 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 1.3877 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 2.2547 -3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 0.5509 -3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 1.6110 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -2.8606 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 3.7277 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 2.1778 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 3.4878 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -3.2177 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 -2.6897 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6702 0.6200 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7736 0.3699 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 -4.6147 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 -3.5664 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
17 25 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
4.2 InChl
InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
4.3 InChlKey
YVRYZXAHRGGELT-MZNUGIIHSA-N
4.4 Canonical SMILES
CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
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 |
| 长梗南五味子 |
Longpeduncle Kadsura |
Kadsura peltigera [Syn. Kadsura longipedunculata ] |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 日本南五味子 |
Japanese Kadsura |
Kadsura japonica |
7. 相关靶点
8. 相关疾病
