3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-4.9839 -1.1512 1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0268 0.7250 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -1.8990 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 1.2479 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -2.0603 -0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 -0.2188 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 0.7099 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 -0.1091 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 0.0893 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 -1.4240 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -1.3756 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 0.0150 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 -0.4470 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 0.3885 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 0.4705 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7777 2.0910 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 -0.6862 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2964 -0.5894 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 0.8338 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8286 -0.2804 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 0.9512 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 1.1810 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -3.4980 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 2.8316 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 2.2045 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1974 -2.0720 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 2.6149 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 -1.4106 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -0.9070 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9390 -1.3210 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2512 0.3107 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8524 0.1015 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -1.1721 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 0.3650 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 1.5333 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 1.9054 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -3.7024 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 -4.0088 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 -3.8847 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 3.9004 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 2.7825 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 19 2 0 0 0 0
10 26 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 25 1 0 0 0 0
19 34 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
4.2 InChl
InChI=1S/C19H16N2O4/c1-21-11-15(13-4-2-3-5-14(13)19(21)23)18(22)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,22)
4.3 InChlKey
PEOQAZBGLOADFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C2C1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
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
