3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
2.9558 -1.7941 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.3055 -0.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 1.8195 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 2.6198 -0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -1.2490 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 0.9459 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 0.2725 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 -0.7122 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -2.1632 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 1.4980 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 -0.0190 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 1.3034 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 2.4347 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 -2.7567 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 -2.4064 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 0.9234 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 2.1495 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 1.0020 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -3.6058 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 -3.2554 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -3.8551 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 1.3088 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.6461 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 2.2825 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 0.9655 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 1.9508 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 -1.8664 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.6988 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 -0.9692 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 1.7658 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 3.3959 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 -2.6054 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -1.9463 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 0.7017 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 2.8839 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 0.5063 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -4.0741 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 -3.4487 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -4.5159 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 -0.1261 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 2.8697 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 0.4587 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6555 2.2366 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 6 2 0 0 0 0
3 10 1 0 0 0 0
4 24 1 0 0 0 0
4 26 2 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
4.2 InChl
InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+
4.3 InChlKey
GEKDQXSPTHHANP-OUKQBFOZSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)C=CC4=CN=CC=C4
4.5 lsomeric SMILES
C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CN=CC=C4
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
