3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
3.2692 -1.2232 1.0050 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -0.5557 -2.7206 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5188 -2.4527 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -0.8073 2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 0.0812 0.6654 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3875 -0.9390 -0.0118 N 0 0 3 0 0 0 0 0 0 0 0 0
5.2871 -0.6080 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 -3.1776 0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 -3.8179 2.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4082 4.0309 -2.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 2.4972 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 2.4401 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 3.8737 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 3.5699 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 5.0013 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 1.3907 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 4.9359 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 -0.2359 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -0.6205 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 -1.3737 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 -2.3341 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 0.0773 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 -2.1965 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -2.9279 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4142 0.2539 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 0.9260 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 -2.2361 -2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -3.3312 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0290 -0.6726 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 -1.4627 -2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2439 1.2790 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 1.9510 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 -3.7113 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -2.9297 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 2.1277 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7180 3.1779 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 2.3780 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 1.4872 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 2.5154 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 3.9221 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 4.0259 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 3.4225 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 3.5357 3.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 5.9689 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 4.9380 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 1.5237 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.4436 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 5.1433 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 5.7156 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 0.5894 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -1.0627 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 -1.4803 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 0.1893 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -2.4757 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -2.8989 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -2.7973 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 0.7968 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 -2.8685 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -3.2980 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9179 -0.0505 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3414 -1.4778 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 1.4036 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 2.6029 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 -4.0019 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 -3.2367 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 -3.5143 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -1.8613 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 29 2 0 0 0 0
8 24 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 28 1 0 0 0 0
9 33 2 0 0 0 0
10 36 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
24 28 2 0 0 0 0
25 31 1 0 0 0 0
26 32 2 0 0 0 0
26 57 1 0 0 0 0
27 30 2 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 35 2 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-cyano-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)pyridine-2-sulfonamide
4.2 InChl
InChI=1S/C26H31FN6O2S/c1-31-20-29-17-23(31)19-32(25-11-10-22(16-28)15-24(25)27)13-14-33(18-21-7-3-2-4-8-21)36(34,35)26-9-5-6-12-30-26/h5-6,9-12,15,17,20-21H,2-4,7-8,13-14,18-19H2,1H3
4.3 InChlKey
BXNRVJLIEMQDOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC=C1CN(CCN(CC2CCCCC2)S(=O)(=O)C3=CC=CC=N3)C4=C(C=C(C=C4)C#N)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
