3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.4515 4.3779 -0.8968 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 -1.8421 0.6407 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 1.5741 -1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 -2.9392 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -1.1004 1.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 -0.6948 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -0.7591 -0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 0.6041 -0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -2.0695 1.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 3.0075 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5210 2.1252 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 0.5521 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -2.5035 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 1.6708 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -3.3527 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 1.8454 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 -3.4000 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 2.8819 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -3.8114 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 0.9597 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 1.9401 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 -2.5361 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1179 -0.1794 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 1.4778 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -3.8719 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 0.9303 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 3.0431 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9014 -0.8001 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 0.8569 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 -0.2820 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 1.0689 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 3.0873 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 -1.8610 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -0.9188 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -3.6615 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -4.4888 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 -2.1798 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 2.3693 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 -4.7789 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4308 -3.1070 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -4.0923 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2842 0.0558 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 3.8549 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4994 -1.6872 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 1.2612 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 -0.7647 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6929 0.3095 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 3.9244 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 -2.7111 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9354 -1.6640 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -2.1324 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 18 2 0 0 0 0
11 31 2 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
17 25 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 37 1 0 0 0 0
23 28 2 0 0 0 0
24 29 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 31 1 0 0 0 0
26 42 1 0 0 0 0
27 32 2 0 0 0 0
27 43 1 0 0 0 0
28 30 1 0 0 0 0
28 44 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
4.2 InChl
InChI=1S/C22H18ClN5O4S/c1-14-7-8-18(25-13-14)33(29,30)28-22-19(32-17-6-4-3-5-16(17)31-2)20(23)26-21(27-22)15-9-11-24-12-10-15/h3-13H,1-2H3,(H,26,27,28)
4.3 InChlKey
JTVLWOPQTJTUHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC=NC=C3)Cl)OC4=CC=CC=C4OC
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
