3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
4.7108 -4.3938 1.0749 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0565 -4.4257 -1.0659 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 -4.6913 0.3056 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 2.7582 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8069 -1.8534 -0.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0354 -2.3518 0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 0.6884 2.6395 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 1.4774 2.7295 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 0.6583 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5337 -2.3509 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7558 -2.8469 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 -3.8202 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 -0.8665 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 -0.7084 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 -1.6484 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 0.2057 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 0.6809 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 1.5168 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 0.5046 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 2.2014 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 2.0157 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 1.1821 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 2.7005 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 3.9673 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 2.0734 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 2.7130 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 4.6069 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 3.9798 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 4.6706 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 2.0599 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -0.2393 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7564 -1.6156 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8208 -2.4986 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2703 0.2544 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1101 -2.0051 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3347 -0.6287 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5803 -3.9705 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4500 -1.8030 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1480 -2.6178 -3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 -2.8745 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9445 -4.4967 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4211 -4.2488 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 -0.3672 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 -1.8571 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -0.1459 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 1.9654 3.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 2.8460 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 1.0428 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 1.1045 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 5.5934 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 4.4941 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 4.0927 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 4.8404 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 5.6525 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0202 0.1879 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 -2.0047 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 1.3044 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9526 -2.6757 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 -0.2454 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 18 1 0 0 0 0
8 46 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 2 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 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
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
34 57 1 0 0 0 0
35 36 2 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(1-cyclopropylpyrazol-4-yl)-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
4.2 InChl
InChI=1S/C28H22F3N5O/c1-16-5-6-18(27(37)33-21-4-2-3-20(13-21)28(29,30)31)11-24(16)17-7-10-23-25(12-17)34-35-26(23)19-14-32-36(15-19)22-8-9-22/h2-7,10-15,22H,8-9H2,1H3,(H,33,37)(H,34,35)
4.3 InChlKey
ZEOWTGPWHLSLOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC4=C(C=C3)C(=NN4)C5=CN(N=C5)C6CC6
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
