3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 44 0 0 0 0 0 0 0999 V2000
0.7857 2.2565 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4234 4.3288 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 -0.7369 -1.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -0.7583 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 -3.2588 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 -3.7399 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -1.5787 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 -0.4010 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 0.8218 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -1.5499 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 0.8371 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 -2.9847 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 -0.4929 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 -0.3750 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 2.0549 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -2.9331 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 3.2445 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 2.0731 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7346 -0.5678 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 3.2868 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -0.5052 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -0.6543 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 3.6946 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 -0.6667 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 -0.5933 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 -0.8018 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 -3.2609 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -3.2148 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 -0.3958 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -4.7540 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 2.0952 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -0.5594 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 4.2286 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 -0.4461 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 3.9944 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 4.0414 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 -0.6034 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 0.0432 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 -1.7342 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 16 2 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 25 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
4.2 InChl
InChI=1S/C20H13NO5/c22-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-21-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2,(H,21,22)
4.3 InChlKey
UVKXTQRJKHBAMT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)N1
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
