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
-4.1901 -0.2713 0.3121 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.6740 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 2.1805 -0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 -0.9983 1.6718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 -1.0413 -0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 1.1545 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 0.7246 -0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5410 0.4788 0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2134 -0.6181 -0.7339 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8515 -0.5203 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6657 -0.1334 -0.6682 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0123 -2.0198 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 0.0309 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 1.5130 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 -1.7459 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 1.0634 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 -2.5984 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 1.3597 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4707 -0.5546 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 2.4634 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -2.1412 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 1.3270 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 0.3152 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 -0.6071 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -0.8144 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 -0.4201 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 -2.0189 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -2.7068 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 0.5324 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0479 -0.7418 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 1.8898 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 0.6152 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -2.7598 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -3.6008 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 -0.0178 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 -1.6302 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 2.7834 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 2.9506 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 -1.5861 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 -3.0462 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -0.5291 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 41 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 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
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid
4.2 InChl
InChI=1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12+,13-,14-/m0/s1
4.3 InChlKey
IDSMFDGIKYVJPL-HPCHECBXSA-N
4.4 Canonical SMILES
C=C1CCC2C(C(=O)OC2C3C1CCC3=C)CS(=O)(=O)O
4.5 lsomeric SMILES
C=C1CC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)O
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
