3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
8.5806 2.1300 -0.8343 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4785 1.1380 1.0978 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3225 3.3031 0.9715 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1219 3.1573 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 -4.9963 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -7.5406 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 0.0965 -0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 0.2302 -0.6175 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1424 3.2239 1.6036 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 -5.1059 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -6.0753 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -6.5038 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -7.4392 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 -3.7176 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -1.1678 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -2.8916 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -3.2688 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 1.2815 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 -1.6167 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4590 -1.9938 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 1.5530 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 2.2583 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 1.4071 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4891 2.1128 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 2.4142 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 0.9193 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 2.0164 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 1.6500 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 1.0409 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5927 2.1379 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6753 1.7755 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5729 2.9677 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 0.8252 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 2.8465 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 2.0171 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7836 0.9460 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7207 2.9674 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 2.1464 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4775 3.7551 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -4.8953 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -4.3767 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 -6.0233 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -5.9826 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -6.5971 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -6.6519 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 -7.6164 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -8.2240 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -8.4574 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 -3.2294 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 -3.8789 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 -0.9971 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 -1.6571 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 3.3271 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1196 1.4222 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4430 3.0357 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2174 1.4976 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5645 3.1406 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 0.4588 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 2.3934 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 0.6760 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1283 2.5908 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -0.0416 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 3.6269 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 0.1918 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2265 3.8088 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5982 3.0671 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1089 3.4425 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8957 3.3916 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4128 4.8457 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 32 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 21 2 0 0 0 0
9 32 1 0 0 0 0
9 39 1 0 0 0 0
9 66 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 20 2 0 0 0 0
17 50 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 32 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
27 30 2 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
33 36 1 0 0 0 0
33 62 1 0 0 0 0
34 37 2 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
4.2 InChl
InChI=1S/C30H30F3N5O/c1-34-29(39)15-10-25-20-28(38(36-25)27-13-11-26(12-14-27)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-9,11-14,20,35H,10,15-19H2,1H3,(H,34,39)
4.3 InChlKey
GHBUPSVATJKTRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)N5CCNCC5
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
