3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.3766 -1.5621 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 2.9627 -0.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 0.5063 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -2.0272 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 -3.2632 -1.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -0.3578 0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5071 0.6773 -0.3546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7641 -0.5236 -0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0749 2.1371 -0.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7014 0.6072 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 2.4351 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -1.7587 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 1.9268 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 0.2252 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -0.0341 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -1.2443 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 -1.4922 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -3.1371 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 3.0288 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 0.8940 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 -0.1284 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 0.4598 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 -0.5437 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 2.4247 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 2.0451 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 3.5230 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -2.1976 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 -3.8791 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 -3.4090 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 3.7443 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2808 2.6953 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 3.5630 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 2.7180 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 1.9715 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7009 0.3837 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -2.7790 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 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
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1
4.3 InChlKey
VJQAFLAZRVKAKM-VZLIPTOUSA-N
4.4 Canonical SMILES
CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
4.5 lsomeric SMILES
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
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
