3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-4.9573 1.1143 0.0890 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 4.5338 -0.6332 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 2.7200 -1.2284 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 1.3170 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 2.2266 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 -1.3419 0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 -2.7713 -0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 -0.1984 0.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 0.7672 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 1.3665 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 1.0920 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 -0.7425 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 2.8684 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 2.5939 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 3.1886 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -2.4862 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -3.2777 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -0.8501 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 -1.7620 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 -4.5477 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -3.7829 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -2.5249 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 0.2765 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 -1.5536 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -0.4292 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 0.4683 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 0.3846 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5597 1.3507 -2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 1.2981 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 0.8731 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 1.1827 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.7385 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 0.5888 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 -0.9600 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 -1.1648 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 3.3953 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 3.2418 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 2.7781 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 3.0988 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -4.2606 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -5.1843 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -5.1557 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -4.3518 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 -4.4603 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4733 -3.0088 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 -1.9165 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -1.8831 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7398 -3.2396 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 0.9367 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -2.2519 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 1.3169 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 -1.0586 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 0.0982 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6364 -0.5104 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5847 0.8826 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5779 1.6616 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 2.2524 -2.6241 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 8 1 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide
4.2 InChl
InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
4.3 InChlKey
ZAGGGZCIFUQHOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)NC1=CC2=C(C=C1)N(C(=N2)C(C)(C)C)CC3CCC(CC3)(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
