3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
-2.3931 -2.3594 2.0082 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 -5.7154 -1.1141 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8382 0.3513 0.1985 S 0 0 0 0 0 0 0 0 0 0 0 0
10.4581 -0.7911 1.7598 F 0 0 0 0 0 0 0 0 0 0 0 0
10.9725 0.0868 -0.1617 F 0 0 0 0 0 0 0 0 0 0 0 0
10.7144 1.3601 1.5748 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 2.4695 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5235 0.6100 0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2193 0.2601 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 -0.5304 -0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 -0.4971 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3098 0.0506 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3097 0.5348 2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8787 0.4872 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 0.1270 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4323 0.0814 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 1.2649 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 0.8109 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 1.6064 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.7033 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6902 3.0790 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 0.9323 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -1.7635 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2545 3.6900 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 1.6060 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 -2.6853 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -2.0639 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 1.6454 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 1.0006 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 -3.9074 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 -3.2860 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -4.2078 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 0.8760 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6270 0.7706 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 0.6450 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -0.3885 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9327 1.5556 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7374 0.3998 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8250 -0.5111 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2912 1.4332 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1899 0.2688 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3759 -1.0437 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3081 0.4418 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5722 0.1240 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3696 1.6274 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5441 0.0425 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9792 1.5764 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1993 0.5558 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7833 -0.9653 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3621 -1.0132 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1526 0.4770 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9764 -0.7248 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 3.4120 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 3.4974 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 3.4269 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 4.7813 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 3.3430 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 2.0497 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -1.3701 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 2.1251 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 -4.6280 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 -3.5080 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 -1.1062 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 2.3664 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1520 -1.3229 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 2.1476 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 32 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 41 1 0 0 0 0
5 41 1 0 0 0 0
6 41 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 60 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
33 34 3 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
36 63 1 0 0 0 0
37 40 2 0 0 0 0
37 64 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
4.3 InChlKey
VQOCBFYUDSBDCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(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
