3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-0.0162 0.5650 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -2.4826 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -1.3651 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -1.0238 0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3148 0.1487 1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3029 -1.7460 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2682 1.3342 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -0.5660 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 -0.5794 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 -2.7072 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 1.6866 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 0.8183 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 -0.5165 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 3.0813 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 0.6647 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 0.8096 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 2.1222 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 -0.2439 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -1.6439 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -0.1805 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 1.1164 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 2.2031 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 -2.2076 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8651 -3.2102 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -3.4982 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 1.0916 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -3.1452 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 -1.4111 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 3.2628 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 3.2588 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 3.8144 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 1.5272 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 2.5342 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 1.9783 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 2.8713 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -1.1903 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7268 -0.4569 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 0.1103 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
4.2 InChl
InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1
4.3 InChlKey
GNWNPLBSEQDDQV-FRPWFYLFSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)C2(C)O
4.5 lsomeric SMILES
CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(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 |
| 软毛独活 |
Soft-hair Cowparsnip |
Heracleum lanatum |
7. 相关靶点
8. 相关疾病
