3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.5534 -2.1540 -0.4784 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -2.4151 -0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3860 -1.7639 -1.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6105 -2.0448 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 1.8345 -0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 -3.4964 0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 0.9717 1.6757 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 0.2205 1.7756 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 0.3370 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 -0.9422 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 1.6836 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 0.4869 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 1.3837 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 2.7303 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 2.5803 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 1.2824 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 0.3061 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 0.5543 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 1.0937 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -0.9817 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 1.3752 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5587 -1.2000 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7485 1.1566 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -0.1308 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 0.4523 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -3.3201 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -1.2845 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8013 -0.8446 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 -0.3277 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.2803 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 3.6683 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 2.5863 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 3.3951 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 1.3485 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 2.3882 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2854 -3.4870 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -3.9300 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 -2.1691 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3141 1.9892 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2662 -0.2995 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 0.1929 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -4.0463 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -3.6329 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -3.3513 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 16 2 0 0 0 0
7 25 1 0 0 0 0
8 18 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C18H18N4O3S/c1-25-17-8-3-2-7-15(17)16-10-18(21-12-20-16)22-14-6-4-5-13(9-14)11-26(19,23)24/h2-10,12H,11H2,1H3,(H2,19,23,24)(H,20,21,22)
4.3 InChlKey
GGQCIOOSELPMBB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=CC(=NC=N2)NC3=CC=CC(=C3)CS(=O)(=O)N
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
