3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.8622 1.1880 0.5433 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8484 -0.8259 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 -0.2364 0.3298 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 2.1614 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 0.7493 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -0.3695 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 1.9922 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 0.5981 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 -1.6306 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 -0.6739 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 1.0217 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 -1.7892 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -0.3394 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -0.4185 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 3.2619 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 -1.0200 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 0.1109 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9767 -1.0932 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1119 0.0377 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 -0.5644 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3543 -2.1604 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 1.4567 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 -2.5190 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -2.8109 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 -0.3835 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -1.2108 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 4.1332 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 3.2990 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 3.3603 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 -1.4345 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.5829 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4660 -1.5616 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 0.4497 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8242 -0.6212 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9653 -2.7297 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4396 -2.0935 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1759 -2.6673 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 6 2 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylsulfanyl-6-methoxy-4-methylquinazoline
4.2 InChl
InChI=1S/C17H16N2OS/c1-12-15-10-14(20-2)8-9-16(15)19-17(18-12)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
4.3 InChlKey
LVBNIVRKMJLXHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(C=CC2=NC(=N1)SCC3=CC=CC=C3)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
