3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.9820 -0.2856 -2.6127 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 0.4194 0.1091 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4622 0.1082 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3901 1.3405 -0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 0.4988 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1816 -1.0599 0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 2.1515 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 1.4903 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 3.7564 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3588 -1.9525 -0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -0.9097 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 -0.8665 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 -1.0088 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 -0.6595 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6041 -1.2091 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -0.7091 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9966 -1.2590 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 0.8447 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 -0.1824 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 0.2038 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 2.3991 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6468 -0.7728 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8601 1.0381 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 -0.4861 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8365 -1.4738 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 4.1729 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 -2.8882 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5776 -2.7006 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1110 -1.4321 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 -1.3837 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 -1.4035 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 1.2629 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -0.5270 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 -1.4916 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5434 -1.7234 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 -1.2302 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 0.2992 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8054 1.2460 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4360 1.9627 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0638 0.4657 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 4.4464 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7984 -1.2890 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0826 -3.8272 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 3.8313 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2894 3.7962 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 5.2658 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3254 -3.4853 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
2 23 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 21 2 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 41 1 0 0 0 0
10 22 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C18H19ClN6O2S/c1-20-18-23-16(15-5-3-4-8-21-15)10-17(24-18)22-11-12-6-7-13(9-14(12)19)25-28(2,26)27/h3-10,25H,11H2,1-2H3,(H2,20,22,23,24)
4.3 InChlKey
DRSZMILOMUPIBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC(=CC(=N1)NCC2=C(C=C(C=C2)NS(=O)(=O)C)Cl)C3=CC=CC=N3
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
