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
2.6589 0.9302 0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -0.8970 1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -0.6388 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 -0.7430 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -0.3635 -0.7527 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1855 -0.6115 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1823 -1.0614 -0.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6932 1.0616 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7008 1.9534 -0.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5800 0.7997 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 1.9769 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 -1.0889 -0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3500 -1.4857 -0.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7257 0.8851 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 -0.2823 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -0.4811 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 3.3179 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6532 -1.0890 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -2.1826 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -0.3820 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 -0.6832 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -2.1384 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 1.5790 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 1.8125 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 2.9943 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 1.7602 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5204 -2.1149 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -2.2246 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 1.7598 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 3.5916 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 3.3221 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 4.1039 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 -1.6308 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 -1.5765 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 -0.0730 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 -1.4629 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 -2.7622 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 -2.8685 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 -1.4362 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5S,8S,8aS,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h5-8,11-14,17H,4H2,1-3H3/t6-,7+,8+,11+,12-,13+,14-/m0/s1
4.3 InChlKey
VHTBTVRLPXVBLM-TYOVXKSESA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@@H]3C1=CC(=O)[C@H]3C)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
7. 相关靶点
8. 相关疾病
