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
-5.2846 -1.1960 -0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 2.8810 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -2.0959 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0315 0.9739 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.5773 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5609 -0.7775 -0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5450 1.7144 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -1.9463 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 0.4618 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 -0.6893 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 1.8055 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 -2.0926 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 -0.7973 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 0.8895 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 0.4672 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9974 -1.8227 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 1.6051 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 -0.8802 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1305 0.1594 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 0.2637 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 1.5062 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 0.1777 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 0.9216 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 0.6806 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -2.7871 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 -0.9593 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 1.5558 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 2.7102 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 -2.8899 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -1.8066 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 2.3453 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 2.3913 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -2.6622 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 -2.6888 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 1.9038 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 0.8220 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 0.2116 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -2.5027 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 -2.3779 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 2.4054 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 -0.8635 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 3.5181 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 2.0019 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7240 0.7604 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3044 0.5591 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 0.1438 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 0.5186 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 1.7506 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 -2.1202 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -3.5715 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -3.2593 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 19 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 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
4.2 InChl
InChI=1S/C21H26O4/c1-11(2)14-9-17(22)18-13(19(14)24-4)5-6-16-15-10-25-20(23)12(15)7-8-21(16,18)3/h9,11,16,22H,5-8,10H2,1-4H3/t16-,21-/m0/s1
4.3 InChlKey
YQHBJMHUMJXFDN-KKSFZXQISA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O
4.5 lsomeric SMILES
CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=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 |
| 剑麻 |
Sisal Hemp-plant |
Agave sisalana |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
