3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 0 0 0 0 0 0999 V2000
-1.8556 -2.0325 2.4231 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -6.2213 1.1364 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 3.7073 -0.1346 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 -0.1633 -0.2765 S 0 0 0 0 0 0 0 0 0 0 0 0
10.9118 0.0680 1.9191 F 0 0 0 0 0 0 0 0 0 0 0 0
11.4919 0.0691 -0.1765 F 0 0 0 0 0 0 0 0 0 0 0 0
11.0862 1.9444 0.8345 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 4.8870 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 3.8156 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 1.3808 -1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 2.5670 1.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0288 -0.2337 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 2.9175 -1.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 -0.5960 -0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 -1.4225 -0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 -1.3538 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6682 2.2037 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 2.7299 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 2.2846 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 1.9769 3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8205 -0.6274 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3332 -0.8045 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9001 0.3179 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8574 -1.2044 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4383 -0.1185 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 1.8393 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 0.5152 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 -0.1680 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 -0.3278 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 0.2817 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -0.1617 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 -2.5521 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 0.0141 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -2.9333 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -3.3056 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 0.1492 -2.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 0.0716 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -4.0680 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 -4.4402 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -4.8214 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 0.1720 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 0.2565 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5163 0.3570 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9607 -0.1949 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4168 1.0065 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2057 0.5528 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3054 -0.0970 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7615 1.1045 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6435 0.6576 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 2.8637 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3940 1.1807 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9493 2.3111 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 3.7903 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 3.3005 3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 1.5905 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 0.8997 3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 2.2986 4.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8452 -0.2400 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8419 -1.6025 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9376 -1.5669 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4750 0.1332 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0106 1.3354 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1976 0.3512 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5419 -1.2516 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7376 -2.2126 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2972 -1.0709 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8166 0.6278 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 2.8083 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 1.8029 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 2.1336 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4094 -1.4927 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 0.0414 -3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -3.0398 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 0.2948 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2889 -4.3672 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 -5.0196 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2708 -0.7044 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0857 1.4416 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6312 -0.5334 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4557 1.6125 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 40 1 0 0 0 0
3 8 2 0 0 0 0
3 9 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 31 1 0 0 0 0
4 37 1 0 0 0 0
5 49 1 0 0 0 0
6 49 1 0 0 0 0
7 49 1 0 0 0 0
10 30 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 68 1 0 0 0 0
14 30 1 0 0 0 0
14 71 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 32 1 0 0 0 0
16 28 2 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 72 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 73 1 0 0 0 0
36 37 2 0 0 0 0
36 74 1 0 0 0 0
37 41 1 0 0 0 0
38 40 2 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
39 76 1 0 0 0 0
41 42 3 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
44 47 1 0 0 0 0
44 77 1 0 0 0 0
45 48 2 0 0 0 0
45 78 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
47 79 1 0 0 0 0
48 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C33H31Cl2F3N6O3S2/c34-24-11-14-28(27(35)20-24)44-31(29-15-13-25(48-29)12-8-22-6-9-23(10-7-22)33(36,37)38)26(21-39-49(46,47)43-18-4-5-19-43)30(40-44)32(45)41-42-16-2-1-3-17-42/h6-7,9-11,13-15,20,39H,1-5,16-19,21H2,(H,41,45)
4.3 InChlKey
KAIYFJUWIBTYPK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)NC(=O)C2=NN(C(=C2CNS(=O)(=O)N3CCCC3)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F)C6=C(C=C(C=C6)Cl)Cl
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
