3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.3325 -1.2308 1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 -1.0848 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -2.1697 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 0.1975 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 -0.1397 1.1358 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5926 1.2183 1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6291 -0.0174 0.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9296 0.2137 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0649 0.8510 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 -0.9962 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -0.2700 -0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1275 2.3769 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 1.6600 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 2.1503 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 -0.3360 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 -1.3548 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -2.2480 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 3.6222 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -0.0209 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -0.7391 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -1.6824 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 -0.6004 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 1.5474 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 0.7679 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 -0.4367 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 1.6977 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 0.5007 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 0.1305 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 2.3260 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 1.7413 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 3.0945 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 1.4678 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -2.8039 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4218 -2.7482 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 3.8246 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 4.4699 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 0.7342 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3139 -0.5075 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -1.3976 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 -2.7003 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -1.6275 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,6aR,8R,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
4.2 InChl
InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14-,15+,16-/m1/s1
4.3 InChlKey
GKMFOEIZCLMZDE-DGADGQDISA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@H](C1=C)[C@H]3[C@H](CCC2=C)C(=C)C(=O)O3
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
