3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-4.1311 -0.9659 -1.8887 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 2.9134 -0.2981 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1339 2.5020 -0.8126 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 0.6275 -0.1426 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1506 0.7718 -2.1294 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -2.3149 0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 -1.2436 -3.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -1.9038 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.6115 2.5892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4841 -1.1110 2.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 0.6144 -1.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 0.5435 0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 -0.5143 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -0.3942 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -0.7874 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 -0.8863 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 -0.0197 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 -1.0168 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -0.2820 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -0.4196 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -0.9887 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 1.3302 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 0.7422 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2756 -0.6076 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 1.7111 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3116 -0.9615 3.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 1.1496 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.2335 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -3.2266 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 2.7194 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 1.3969 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 -1.3287 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 0.0076 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -0.2291 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 2.0985 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 -1.3084 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 2.7675 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 1.2578 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -1.1439 4.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -3.1999 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 -3.0778 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -4.2336 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0317 3.5528 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 0.9989 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
9 14 2 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 26 2 0 0 0 0
11 28 1 0 0 0 0
11 38 1 0 0 0 0
12 28 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 39 1 0 0 0 0
29 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
30 31 2 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinazoline-7-sulfonamide
4.2 InChl
InChI=1S/C19H13F3N4O3S2/c1-29-16-8-11(19(20,21)22)2-4-14(16)17-13-5-3-12(9-15(13)24-10-25-17)31(27,28)26-18-23-6-7-30-18/h2-10H,1H3,(H,23,26)
4.3 InChlKey
VSUDRCZPHWUXEW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(F)(F)F)C2=NC=NC3=C2C=CC(=C3)S(=O)(=O)NC4=NC=CS4
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
