3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
1.3628 2.0232 2.2717 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2085 0.5880 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 -1.4770 -1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 3.2162 3.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 1.1398 2.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 0.6335 -1.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 1.1266 1.9296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -0.6302 0.9307 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -1.9310 -0.8743 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 3.4743 0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -3.9169 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 0.0842 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 -0.1630 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 2.5550 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 -1.1768 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -1.6082 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 2.0492 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 -2.3921 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -0.0664 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 3.4959 -1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 2.5388 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 3.9269 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 -0.0430 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 -0.7631 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 4.0402 -3.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -2.5996 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -2.9518 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 -0.7164 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 -1.4363 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -1.4129 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 -3.3609 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -3.6974 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -2.5506 -2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 2.0018 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 1.6230 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 1.3022 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 2.1663 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 4.6706 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 -0.7838 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 3.4160 -3.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 5.0639 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 4.0734 -3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 -2.1954 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2637 -2.8166 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 -0.7032 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8162 -1.9767 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6788 -1.9367 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -3.5510 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3463 -4.1505 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -3.4913 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 -2.6630 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 -2.3332 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5317 2.4027 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7622 2.0899 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 2.5820 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
6 23 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 31 2 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 28 2 0 0 0 0
24 29 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 31 1 0 0 0 0
26 43 1 0 0 0 0
27 32 2 0 0 0 0
27 44 1 0 0 0 0
28 30 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
4.2 InChl
InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)
4.3 InChlKey
YBWLTKFZAOSWSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC=NC=C3)OC)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
