3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
2.9582 3.1324 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 -2.8454 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 -2.9271 0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7779 1.6725 -0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 1.1002 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4341 -1.1651 0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -1.6564 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6479 0.6514 1.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 0.2446 0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9205 0.9109 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 0.7151 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 2.0746 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -2.0443 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 2.2138 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 -1.6544 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -0.6330 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 -2.0934 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 0.6111 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 2.9260 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 1.6202 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1520 -1.0541 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 -3.0007 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 1.4531 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 2.5980 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8322 1.1934 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1560 -0.1379 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 -2.5397 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 -1.0130 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -1.2401 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2259 -0.1527 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 -0.6069 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 0.4804 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 0.2536 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1646 0.9129 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 0.3655 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -1.8112 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6096 -3.0598 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 -1.0832 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -2.4510 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 -0.2212 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 3.8198 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2961 2.6702 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4276 -2.0924 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -3.0532 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -4.0248 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 1.2375 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 3.2411 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 1.9036 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1900 -0.4652 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -1.4284 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 -1.8904 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 0.0332 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.8287 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8967 1.1465 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2172 0.0464 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5092 1.0942 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 27 2 0 0 0 0
4 34 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 50 1 0 0 0 0
8 34 1 0 0 0 0
8 55 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 16 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
21 26 1 0 0 0 0
21 43 1 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoylamino]benzamide
4.2 InChl
InChI=1S/C26H22N4O4/c27-23(32)16-11-13-17(14-12-16)28-22(31)10-5-15-29-24-18-6-1-2-7-19(18)26(34)30(24)21-9-4-3-8-20(21)25(29)33/h1-4,6-9,11-14,24H,5,10,15H2,(H2,27,32)(H,28,31)
4.3 InChlKey
FZKWJVWFEFFKEW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3N(C(=O)C4=CC=CC=C4N3C2=O)CCCC(=O)NC5=CC=C(C=C5)C(=O)N
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
