3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-5.1163 0.9441 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 3.0408 -0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 1.9860 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8796 -1.1971 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -0.6510 -0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3999 0.5633 0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4066 -1.9602 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 0.4674 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -0.5651 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 1.8900 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 -2.0021 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5503 -0.6784 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 -0.5996 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 0.6922 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 1.9550 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 1.5721 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 -1.7140 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9737 -0.3873 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 0.7848 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 -0.3704 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -1.6173 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -0.2967 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -0.9338 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -0.9228 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 0.5188 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -2.8502 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 -2.0621 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 2.0697 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 2.7144 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -2.3234 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 -2.7525 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5713 -1.5141 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4159 0.2346 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -0.5014 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 2.0027 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 2.3574 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -2.7091 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 -2.5348 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3564 0.7489 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 2.7039 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5304 -0.7812 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -0.4820 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 -2.0125 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -0.4635 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 -0.7695 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 -2.0012 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
4.2 InChl
InChI=1S/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3/t15-,20+/m0/s1
4.3 InChlKey
MHZZHUMKOAYLPH-MGPUTAFESA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2=O)COC4=O)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2=O)COC4=O)C)O
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 |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 昆明山海棠 |
Glaucousback Threewingnut |
Tripterygium hypoglaucum |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
