3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.0504 2.6378 0.7455 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -2.7008 -0.4116 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 -0.0391 0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 -2.2545 -0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 2.3781 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -0.2105 0.8770 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 0.2942 -1.4526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 -0.0730 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -0.0273 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 0.1573 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 0.1116 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 1.1755 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 -1.1857 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 -0.3476 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -0.1645 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 -1.1414 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 1.2198 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 -0.3911 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 0.0612 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 0.3325 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 0.0214 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 -3.0481 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 3.1940 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 0.3732 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -0.5312 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -0.6081 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0428 0.0958 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 0.5533 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 -3.9476 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 -2.4956 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -3.3498 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 4.1236 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 2.6872 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1751 3.4394 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 15 2 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 20 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazoline
4.2 InChl
InChI=1S/C16H11Cl3N2O2/c1-22-11-6-12(23-2)15(18)13(14(11)17)8-3-4-10-9(5-8)7-20-16(19)21-10/h3-7H,1-2H3
4.3 InChlKey
KSRLAAQEDOJQDM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)Cl)Cl)OC
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
