3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
5.5964 2.7870 -1.5010 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8951 2.4408 0.2081 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7298 0.9379 -1.3467 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 0.1813 1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9720 -1.1644 0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3945 -3.5083 -0.5849 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 1.5010 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6350 -2.3548 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5955 -0.1773 0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3053 -3.6455 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4364 -1.2427 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 -2.5045 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9852 -2.1684 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9300 -3.4297 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4498 -0.2828 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 0.2015 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9160 -4.3886 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 1.2040 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 -0.3678 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 1.6371 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6793 0.0652 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 1.0677 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 1.8284 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 1.0508 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 1.7327 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 1.0641 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 3.0420 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 1.7046 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 3.0139 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3354 3.6826 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 3.7324 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 0.9976 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4484 -2.3093 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 -0.3020 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5636 -1.5112 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1946 -1.6868 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9203 0.4043 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3609 0.3791 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9739 -3.6120 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7628 -1.5980 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8699 -0.2461 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 -2.9455 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 -2.4616 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0737 -2.2330 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7891 -1.7301 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6021 -3.0720 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4988 -4.4277 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0950 0.5933 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 -0.7784 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6759 -4.0269 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5070 -5.3991 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0047 -4.4797 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1239 -1.1501 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 2.4182 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -0.4245 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 2.2047 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 0.0406 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 3.6140 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 4.7057 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 4.7486 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5208 3.8195 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 3.2041 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2883 -2.2641 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3658 1.4593 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4440 -4.5399 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6124 -2.1203 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 56 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 66 1 0 0 0 0
9 35 1 0 0 0 0
9 38 2 0 0 0 0
10 39 2 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 14 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 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 2 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 37 3 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
33 39 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
36 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
4.2 InChl
InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
4.3 InChlKey
TZKBVRDEOITLRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4
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
