3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-4.4833 -3.8983 -1.2274 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 -4.9107 -0.5462 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 -4.2035 0.9000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9241 1.9976 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 1.6484 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 0.7359 0.9464 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8853 -2.5999 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 2.2526 -1.4425 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9776 1.0535 0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2192 0.3793 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 1.4547 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -0.1503 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 2.6813 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -1.1820 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 2.8895 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4786 -1.7344 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 -0.0170 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 -1.4754 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 0.6590 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 -1.9912 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 0.1430 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 3.4912 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7252 1.8724 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 4.1046 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 2.0705 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 3.1977 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 4.3027 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 3.2856 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3332 -1.7964 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9419 -3.5147 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 1.0712 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0906 -0.1656 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -1.3918 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 -2.5519 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 -0.0993 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5305 -2.4856 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1896 -1.2594 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -3.8634 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 -0.9337 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4593 -2.3069 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 -0.8260 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 -2.1208 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 1.6928 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1119 -3.0253 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7934 0.7840 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 4.3092 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 0.9255 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 4.9079 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 3.8689 -2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3821 3.5158 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 5.2488 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5251 -1.1711 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1817 -1.1502 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6400 -2.4463 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8343 -2.9817 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2350 -4.1773 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5878 -4.1631 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 0.2290 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -1.4882 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 0.8465 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 -3.3779 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2631 -1.2075 -0.4355 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 31 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 17 2 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 26 2 0 0 0 0
9 25 1 0 0 0 0
9 31 1 0 0 0 0
9 58 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 22 2 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 50 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[3-[4-[(dimethylamino)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)
4.3 InChlKey
AIWJVLQNYNCDSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=CC=C(C=C1)C2=C3N=CC=C(N3N=C2)C4=CC(=CC=C4)NC(=O)C5=CC(=CC=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
