3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.5528 0.5341 -1.2263 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 -1.7184 -0.2463 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -3.4272 -0.0209 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 2.0278 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 0.7391 0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 -0.8577 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 0.4323 1.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 0.5353 -0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6766 0.3028 0.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2261 1.7731 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1071 2.0578 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6783 1.4294 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 0.9338 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 -0.2017 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 0.0113 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -1.5015 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -1.0754 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 -2.5883 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -2.3752 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 0.4482 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 0.4554 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 0.4086 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 0.4975 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 0.3850 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5467 0.3323 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8399 0.1849 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0527 0.0965 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9476 0.1602 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9045 2.6210 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3588 3.0913 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0140 1.4364 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9688 0.3874 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3154 2.0403 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 -0.1609 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 1.0326 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -3.6001 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -1.6768 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 1.0608 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 0.9557 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 0.3553 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 0.6278 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3762 0.4014 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6804 0.1391 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0521 -0.0185 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0598 0.0960 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 41 1 0 0 0 0
9 24 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
22 40 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclopropyl-2,4-difluoro-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
4.2 InChl
InChI=1S/C19H17F2N5OS/c20-14-8-15(21)16(7-13(14)18(27)25-11-4-5-11)23-9-12-10-24-19(28-12)26-17-3-1-2-6-22-17/h1-3,6-8,10-11,23H,4-5,9H2,(H,25,27)(H,22,24,26)
4.3 InChlKey
CUPLTRAPYIXFAX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1NC(=O)C2=CC(=C(C=C2F)F)NCC3=CN=C(S3)NC4=CC=CC=N4
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
