3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-5.8515 -0.0829 2.1483 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 -1.1897 2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 1.9085 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 -1.1193 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 -0.8351 0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -0.5401 1.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 -0.9495 -1.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7929 0.3315 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2511 -0.9467 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 -1.0111 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -1.1089 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7271 1.5658 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 2.3545 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 3.5552 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 4.3239 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 -1.2781 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5634 -0.8833 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -1.0087 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 -0.8784 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2831 -0.9386 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 3.3765 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 5.5141 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 -1.8825 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -2.0356 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.9796 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -1.5848 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -1.7238 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 -1.2672 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 -0.6862 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -1.8318 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 0.4851 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 0.2826 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 2.6928 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 1.6545 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 4.2417 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 3.2164 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 4.7100 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -0.8344 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -1.0640 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6208 -0.8266 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 -0.9345 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 3.9355 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 2.6505 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 2.8310 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 5.1872 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 6.2087 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 6.0651 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0411 -2.2521 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -2.5104 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 -2.1883 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4047 -1.3687 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-3H-isoindol-1-one
4.2 InChl
InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
4.3 InChlKey
HIUPRQPBWVEQJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl
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
