3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
3.0602 1.4698 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 0.8443 1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5046 -0.7966 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 0.4497 -0.7964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1828 -1.0238 -0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2803 -0.3007 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6894 1.3542 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -1.3985 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 -0.6773 -0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0744 0.8412 -0.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7130 -0.5564 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 0.8506 -2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5506 -0.7622 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 0.2638 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 0.5741 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -1.8491 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 -0.0135 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 0.7305 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -1.7106 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -0.1610 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 1.4343 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 2.3824 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 -2.4849 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 -1.1442 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -1.0916 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 1.1549 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -0.3975 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 -1.6205 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 1.2401 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 0.0213 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 1.6445 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.3328 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 0.0415 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 -2.8238 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 -1.7987 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 0.4619 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9634 1.8064 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1164 0.4602 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 11 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 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 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
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
4.3 InChlKey
AGIQIKMGJVLKMA-NLRWUALESA-N
4.4 Canonical SMILES
CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C
4.5 lsomeric SMILES
CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
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
7. 相关靶点
8. 相关疾病
