3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
8.5955 -1.6593 1.9251 F 0 0 0 0 0 0 0 0 0 0 0 0
10.0161 -1.4037 0.3063 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2723 -2.6728 0.0285 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 1.6136 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 0.9795 0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 0.8627 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -0.4755 -1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 -0.1738 1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -0.2290 -2.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -0.1039 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 1.9747 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -0.3645 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 2.1460 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7408 0.8124 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 1.0749 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 0.4931 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -0.0407 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -1.0842 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 -1.2550 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 -0.2764 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4253 1.8490 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 0.3497 -1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -0.7319 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8939 -1.9118 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8937 -0.3258 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 1.7996 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -1.4958 -2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0058 -0.9180 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5394 0.7123 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 -0.8626 2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 -1.4887 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0432 0.2267 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9821 -1.1568 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0750 1.1488 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0140 -0.2348 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0604 0.9180 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1631 1.9039 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 0.2015 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 -1.0156 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 1.6350 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 2.9301 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 -0.7363 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -1.1455 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 2.5464 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 2.8743 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 -1.0928 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8831 2.7058 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 0.6600 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8781 -2.6487 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -2.5099 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3077 2.6064 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -2.3041 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 -0.6488 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 -1.8413 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6130 0.6915 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0018 -1.8882 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 -0.1715 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -0.5965 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3016 0.4267 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9572 -2.0509 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1015 2.0424 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7749 -0.4249 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0823 1.4099 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8758 2.6504 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3980 2.4183 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 23 2 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
26 29 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C28H28F3N5O/c1-18-7-9-21(10-8-18)15-24-19(2)33-26-25(17-32-36(26)20(24)3)27(37)35-13-11-34(12-14-35)23-6-4-5-22(16-23)28(29,30)31/h4-10,16-17H,11-15H2,1-3H3
4.3 InChlKey
DWMRUZCWNNNCJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CC2=C(N3C(=C(C=N3)C(=O)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)N=C2C)C
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
