3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-0.1914 -0.0571 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 -1.6639 1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 -2.3224 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.5158 -2.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 -1.5684 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0138 0.8725 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -0.5610 0.9684 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1403 -1.0225 -0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1384 -0.0169 1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3726 0.6713 0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3220 -1.0995 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 0.4597 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 0.8902 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 0.8236 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 0.7218 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 0.1325 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 1.8820 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -1.9676 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 -0.4568 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 1.9468 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -2.6831 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 -0.4105 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9133 1.9932 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 1.3140 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 0.8144 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 1.4052 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 -2.7775 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 2.1640 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -0.8846 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 1.6868 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 -1.9963 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -1.1129 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 0.9506 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 1.8401 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 1.1263 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 0.3983 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 2.6167 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 2.4548 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -2.9328 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -2.1124 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 -1.2657 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 -1.3849 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 2.8728 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -3.5307 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 -1.8934 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 -3.0409 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 2.9791 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 0.8132 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7971 0.9795 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8249 1.9002 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -3.5959 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 -2.9715 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 -2.7940 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6797 2.0228 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4111 2.8052 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2790 2.6314 -1.3772 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 18 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 27 1 0 0 0 0
6 25 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 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 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
4.2 InChl
InChI=1S/C22H28O6/c1-7-8-16-12-21(26-5)14(2)20(28-22(21,27-6)13-17(16)23)15-9-10-18(24-3)19(11-15)25-4/h7,9-12,14,20H,1,8,13H2,2-6H3/t14-,20+,21+,22-/m1/s1
4.3 InChlKey
IYGFCSHMPLAHTK-WBBCYVCWSA-N
4.4 Canonical SMILES
CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC
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=CC(=C(C=C3)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 |
| 儿茶 |
Cutch, Black Catechu |
Catechu |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
7. 相关靶点
8. 相关疾病
