3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.6999 -1.2581 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 2.1199 0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 2.5414 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 -0.1569 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 0.5230 0.3207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6290 -0.8121 -0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0507 1.2187 -0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0525 -2.0695 0.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0991 0.2588 -0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3002 -0.9075 0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4888 -2.1545 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 1.3249 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 0.4213 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -0.7741 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 0.8258 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 -3.3737 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 0.4383 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4345 -0.2073 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 2.0416 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -0.7628 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 1.8477 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -2.0636 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 -0.1409 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 -0.6331 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -2.4558 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -2.9843 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 1.4124 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -0.0772 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 -0.1305 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 -1.6279 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -4.2466 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -3.4225 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -3.4694 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 0.7330 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 2.8029 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 2.7940 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 2.3191 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 35 1 0 0 0 0
3 12 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
4.2 InChl
InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1
4.3 InChlKey
ZVLOPMNVFLSSAA-UEIZXJDVSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
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
7. 相关靶点
8. 相关疾病
