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
2.7523 -1.2823 -0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 1.9627 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 2.4802 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.0808 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 0.4843 -0.4287 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6175 -0.7951 0.4117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0500 1.2229 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9944 -2.0942 -0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1597 0.3266 0.3757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3544 -0.9452 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5367 -2.1431 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 1.2829 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 0.2881 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -0.7652 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 0.9394 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 -3.3570 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 0.4117 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -0.1534 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 2.2173 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 -0.6670 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 1.9624 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 -2.1769 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 0.0576 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.7965 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -2.3072 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 -3.0416 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 -0.3158 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -0.1894 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 1.2565 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -1.5935 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 -3.3155 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 -3.4882 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 -4.2549 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 0.6924 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 2.7196 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 3.0205 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 2.4993 0.0254 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,9S,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-GSNHZRAGSA-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
