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
-10.3458 -1.9234 0.8834 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.3158 -1.7158 -1.2752 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.6553 0.0288 -0.0227 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0122 4.5842 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6616 -2.6253 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2009 -3.9279 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 0.3305 0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 -0.2985 0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 6.1614 -0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6075 -2.3399 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 -3.1435 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5426 -3.5284 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2023 -4.3025 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 -1.8820 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 -0.4024 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -1.9213 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 -1.1030 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 1.6846 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -1.1815 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 -0.3632 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 2.5847 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 0.7025 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 1.9605 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 3.9830 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 0.4397 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 1.2786 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 -0.6533 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 -0.0686 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 4.9141 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 1.0244 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 -0.9075 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7001 -0.3313 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6076 0.7243 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1636 -1.6402 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4420 -0.8380 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9786 0.4711 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5346 -1.8936 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 7.2273 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9076 -1.1088 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0912 -2.1314 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1886 -1.4443 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 -3.5108 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8031 -2.3442 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9845 -4.3763 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3056 -3.2536 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7130 -4.6010 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6345 -5.1744 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8092 -4.7255 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 -2.5325 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8754 -1.0402 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 -1.2232 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 0.2288 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 2.6848 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 2.1733 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 2.9344 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 4.4639 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 3.8978 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 2.1279 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -1.3158 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 1.6854 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -1.7506 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 6.3545 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 1.7619 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4960 -2.4964 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6691 1.3075 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -2.9172 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5212 7.8190 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 7.8549 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 6.8227 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 29 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 22 2 0 0 0 0
9 29 1 0 0 0 0
9 38 1 0 0 0 0
9 62 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 21 1 0 0 0 0
18 23 2 0 0 0 0
19 51 1 0 0 0 0
20 52 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 23 1 0 0 0 0
22 25 1 0 0 0 0
23 55 1 0 0 0 0
24 29 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 63 1 0 0 0 0
34 37 2 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-3-[2-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
4.2 InChl
InChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)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/h2-13,20,35H,14-19H2,1H3,(H,34,39)
4.3 InChlKey
AJLOJUFSIDSBNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)CCC1=CC(=NN1C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)C5=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
