3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.3976 -1.2305 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 -2.8090 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 1.4833 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 -0.2564 -1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 -0.8529 0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7584 0.6437 0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3208 -1.6335 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 1.2716 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 0.5052 1.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7097 -0.9984 0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1728 -1.4643 0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9418 1.4075 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 -0.6579 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 -1.0074 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 0.8151 0.3114 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0667 0.7891 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -0.2595 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 2.4811 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 1.7733 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 0.6653 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 -2.6534 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -1.7242 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 2.3063 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 1.3411 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 0.7391 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 -1.5022 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2635 -1.4956 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2952 -1.0962 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 -0.7623 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -2.0634 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3496 -0.5252 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 -0.5701 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 0.9151 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -3.3545 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 2.9888 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 2.8921 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 1.0706 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 2.5149 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 1.8647 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
4.3 InChlKey
ZEIYNPAINVEWGP-NQHOMTGGSA-N
4.4 Canonical SMILES
CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3
4.5 lsomeric SMILES
C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3
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 |
| 大叶土木香 |
Largeleaf Inula |
Inula grandis |
| 剁碎豚草 |
Manyspike Ragweed |
Ambrosia polystachya |
| 天名精 |
Common Carpesium |
Carpesium abrotanoides |
7. 相关靶点
8. 相关疾病
