3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 0 0 0 0 0 0999 V2000
-4.8643 3.0190 0.4388 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 -2.9361 1.5936 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -6.3959 -0.6830 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 3.8437 1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 3.6197 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 1.9585 1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 1.5811 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 3.1592 -0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 0.0960 -0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8912 -0.8467 0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 1.9229 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 2.4169 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 1.2446 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 1.1703 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7636 1.7610 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 -0.1902 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 0.9910 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 -0.9602 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -0.3696 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 0.9765 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -2.3715 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 1.9821 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 2.8832 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -0.3239 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 1.6910 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 0.3919 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.5961 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -3.3176 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -2.7850 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 0.0726 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 -4.6770 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -4.1444 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 0.6771 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 -0.8564 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 -5.0905 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2297 0.4029 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 1.4116 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 2.2139 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 3.3457 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 1.3880 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 0.2629 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 1.4242 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6323 2.8166 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -0.6430 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -0.9735 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 3.5931 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 -1.1016 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 2.4807 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -1.6030 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 -2.0643 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 -5.4136 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 -4.4668 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6735 1.4460 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 -1.5414 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9152 0.7436 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6092 -0.5043 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0942 1.1887 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 28 1 0 0 0 0
3 35 1 0 0 0 0
6 14 1 0 0 0 0
6 42 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 36 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
31 51 1 0 0 0 0
32 35 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(2,4-difluorophenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]cyclopropanesulfonamide
4.2 InChl
InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3
4.3 InChlKey
ZJFCBQXPTQSTCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC3=C(C=C2)N(C=N3)C4=CC(=CC(=C4)NS(=O)(=O)C5CC5)C6=C(C=C(C=C6)F)F
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
