3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-1.1735 3.9233 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 2.4079 2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 3.0310 -1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 -2.3836 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 -1.5012 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -2.3479 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 -0.9241 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 -2.4460 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 2.2553 -0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3674 2.2722 0.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2357 0.8365 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5873 0.2434 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 3.6780 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.8835 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 0.7536 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 3.0689 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -0.0341 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -0.8308 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 0.2060 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 -1.3499 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0709 -0.0766 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 -0.7955 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 -0.8457 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 -1.6064 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1283 -0.8873 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -1.6523 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -2.4764 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 -2.2430 2.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 0.0200 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -2.1787 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 2.8613 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 1.5884 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 0.9079 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 3.7661 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 4.4298 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 -1.2421 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 0.5789 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 0.5035 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 -0.7357 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0419 -2.3347 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2197 -3.4784 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -2.9017 3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -1.2298 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -2.6058 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 -0.1251 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1341 -0.1367 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 1.0422 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -1.1299 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 -2.8377 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 -2.3989 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 27 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 25 1 0 0 0 0
7 29 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
4.2 InChl
InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1
4.3 InChlKey
ISCQYPPCSYRZOT-BKTGTZMESA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
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 |
| 八角莲 |
Dysosmae Verspiellis Rhixoma Et Radix |
- |
| 白八角莲 |
White Dysosma |
Dysosma majorensis |
| 盾叶鬼臼 |
Common Mayapple |
Podophyllum peltatum |
| 鬼臼 |
Common Dysosma |
Dysosma versipellis [Syn. Podophyllum versipelle ] |
| 六角莲 |
Sixangular Dysosma Equivalent plant: Dysosma veitc |
Dysosma pleiantha [Syn. Podophyllum pleianthum] |
| 桃儿七 |
Common Sinopodophyllm |
Podophyllum emodii |
| 窝儿七 |
Chinese Umbrellaleaf Equivalent plant: Diphylleia |
Diphylleia sinensis |
7. 相关靶点
8. 相关疾病
