3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.0141 2.9446 -1.8332 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 1.3957 -1.1273 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 0.1721 3.4584 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -0.3724 1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 1.5524 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.9087 -2.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 -2.2875 -0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 -1.5674 1.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -3.0729 -1.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -3.7498 -1.8447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 3.0506 -1.0523 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0645 3.5345 -0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6084 -1.6009 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 -0.7015 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 -0.2518 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 -1.8349 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -2.4843 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 -1.7863 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -2.2486 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 -2.4710 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 -1.9688 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -1.7042 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -1.4456 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 -2.9815 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -3.4516 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -2.1442 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 -0.3875 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 0.7594 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 2.6676 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 1.6045 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 4.3342 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 0.9773 2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 2.8855 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 1.8733 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 2.0405 2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 4.8120 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 -2.4599 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0840 -0.1986 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5395 -0.9874 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -0.2341 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 0.5517 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -2.8266 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -1.5829 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -0.9167 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 -4.0943 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3624 -2.0664 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 -3.7255 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 4.5159 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 5.1014 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 4.2259 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 3.7098 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 0.9675 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 1.7505 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 1.9883 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 2.2095 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 4.9444 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 5.7710 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 4.0944 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 30 1 0 0 0 0
3 32 1 0 0 0 0
4 27 2 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 18 2 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 47 1 0 0 0 0
10 24 1 0 0 0 0
10 25 2 0 0 0 0
11 31 1 0 0 0 0
11 34 1 0 0 0 0
12 29 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 30 2 0 0 0 0
29 33 1 0 0 0 0
31 36 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 35 1 0 0 0 0
33 35 2 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
4.3 InChlKey
DKNZQPXIIHLUHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=C(N=C4)C5CC5)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
