3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.0050 -1.2918 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 1.9628 0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 1.8335 -1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 0.0903 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 0.8398 2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1568 0.0171 -0.9180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4264 -1.0143 0.2184 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0290 0.9564 -0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2651 0.2881 0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6770 -2.3594 0.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6058 -1.1328 -0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8337 -2.2238 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 0.7476 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -0.5795 -2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -1.0734 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 0.9409 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -3.4509 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 -0.0599 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 -0.0880 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 2.2017 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7766 1.4935 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 1.9022 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 -0.6959 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 1.4952 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 0.2522 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -2.7405 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 -1.2849 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -2.0833 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 -3.1865 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -1.2042 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 0.2195 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 -1.1914 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 -1.8130 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 -3.1181 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 -3.7362 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 -4.3597 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 0.1497 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 2.9581 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 2.5171 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6214 2.4862 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 2.5618 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 1.0385 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
4.2 InChl
InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
4.3 InChlKey
DCNRYQODUSSOKC-MMLVVLEOSA-N
4.4 Canonical SMILES
CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
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
