3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-1.9527 1.0275 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 -0.2812 -1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -1.9983 -0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 3.1745 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 0.4788 1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 0.7987 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6295 -0.0567 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9176 0.4754 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2999 -0.9976 -0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9097 -1.4504 0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6670 -2.0081 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 -2.4485 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -0.9662 -0.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9556 2.1801 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 0.9543 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 0.9165 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 0.2289 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 -1.4601 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 2.2008 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 -0.7684 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 0.9868 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 -1.3213 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 -2.9228 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -1.6671 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -3.3691 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -2.7722 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 -1.8615 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 1.0901 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 1.8453 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0390 0.1107 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 0.6073 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 -0.7050 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 -1.3127 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -2.4223 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 3.0775 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -0.8076 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 -0.7012 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 0.1535 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -1.6085 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 -2.9074 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 40 1 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,6R,6aS,9aS,9bR)-6,6a-dihydroxy-3,6,9a-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[8,7-b]furan-2,9-dione
4.2 InChl
InChI=1S/C15H20O5/c1-8-9-4-6-13(2,18)15(19)7-5-10(16)14(15,3)11(9)20-12(8)17/h5,7-9,11,18-19H,4,6H2,1-3H3/t8-,9-,11+,13+,14-,15+/m0/s1
4.3 InChlKey
WFWURFRLTIPPGV-NHQBGTEVSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC[C@@]([C@@]3(C=CC(=O)[C@]3([C@@H]2OC1=O)C)O)(C)O
4.5 lsomeric SMILES
-
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 |
| 银胶菊 |
Common Pathenium |
Parthenium hysterophorus |
7. 相关靶点
8. 相关疾病
