3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
3.0488 2.2780 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3314 -0.3503 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 4.4698 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 5.6029 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7140 -2.0492 -1.0760 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.2148 -0.5758 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.6699 -0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 -1.6410 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -1.5978 -1.0595 N 0 3 0 0 0 0 0 0 0 0 0 0
3.6913 0.0438 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 -0.6976 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6687 1.1115 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -1.2867 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 1.6797 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 0.3636 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -2.3007 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 -1.1160 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 2.7006 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 1.6373 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 -0.6560 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5975 -1.9877 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 3.6789 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 2.6158 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 3.6365 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 -1.9264 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -2.4365 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -1.7814 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -3.5748 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5599 -2.2645 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 4.6575 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 -4.0577 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 -3.4026 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2491 -1.4426 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 1.3981 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -3.3447 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 -0.7354 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 2.7420 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5137 0.8638 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 -2.8296 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 4.4645 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 2.5477 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -2.2673 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -0.8805 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -4.0988 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 -4.9442 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9117 -3.8074 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2578 -1.0169 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1714 -2.0542 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1421 -2.0374 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 5.1632 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 33 1 0 0 0 0
3 30 1 0 0 0 0
3 50 1 0 0 0 0
4 30 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 25 2 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 31 2 0 0 0 0
28 44 1 0 0 0 0
29 32 2 0 0 0 0
31 32 1 0 0 0 0
31 45 1 0 0 0 0
32 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
4-[6-methoxy-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
4.2 InChl
InChI=1S/C24H17N3O6/c1-33-19-10-11-21-20(14-19)23(28)26(17-8-6-16(7-9-17)24(29)30)22(25-21)12-5-15-3-2-4-18(13-15)27(31)32/h2-14H,1H3,(H,29,30)/b12-5+
4.3 InChlKey
GNLVJIICVWDSNI-LFYBBSHMSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=C(C=C3)C(=O)O)C=CC4=CC(=CC=C4)[N+](=O)[O-]
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=C(C=C3)C(=O)O)/C=C/C4=CC(=CC=C4)[N+](=O)[O-]
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
