3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.7050 -0.7365 0.9321 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 0.2579 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 5.2692 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -0.1756 0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 -2.4438 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3984 -0.5675 0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -1.9750 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 1.2276 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -0.5251 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -1.1728 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 -2.8700 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 1.8643 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 1.9283 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8153 -2.4386 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -1.4844 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -4.2416 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 3.9402 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0972 -1.2829 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 3.2269 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 3.2909 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 -3.8072 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -4.7085 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -0.1596 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -2.2236 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 0.0267 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -2.0373 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 6.0100 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 -0.9121 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 7.4421 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2509 -0.7220 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 1.3143 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 1.4307 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6507 -1.7527 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -2.5583 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -1.0568 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -4.9571 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 3.6874 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 3.8412 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 -4.1703 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 -5.7748 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 0.5786 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -3.1032 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5193 0.9089 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8284 -2.7781 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 5.6107 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 5.9837 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 8.0431 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 7.8929 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 7.4835 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 2 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 30 3 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
11 16 2 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 20 2 0 0 0 0
13 32 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
4.2 InChl
InChI=1S/C24H19N3O2S/c1-2-29-20-13-11-19(12-14-20)27-23(28)21-5-3-4-6-22(21)26-24(27)30-16-18-9-7-17(15-25)8-10-18/h3-14H,2,16H2,1H3
4.3 InChlKey
PLXBIJNVFOUNDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)C#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
