3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-2.0044 2.9432 1.3240 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 2.9325 2.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 4.0334 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 1.1842 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 0.6833 -1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -3.1302 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 -1.6400 -1.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 2.8427 1.4139 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 3.0686 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 1.9874 -2.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 -2.3223 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 -0.9895 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7835 -3.4681 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 -2.7849 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 -2.1381 -2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 -0.9006 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 0.1315 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.4296 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 0.3088 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5297 1.3409 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 2.5257 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 1.7151 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 1.4777 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 -0.1990 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 2.7628 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 0.4802 -2.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -0.9792 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -0.8082 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0672 -2.3687 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -2.1978 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -2.9780 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -0.3984 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -4.5444 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -3.2373 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -3.6874 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0471 -4.3955 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -3.7536 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 -2.0788 -3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -2.8932 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6902 -1.4184 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6395 -1.7791 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 -3.0842 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -1.7404 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 0.0917 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 0.3527 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 2.2037 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 2.4797 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 3.1844 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 1.4380 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 -0.0250 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -0.5244 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 -0.2051 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 -2.6711 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -4.0508 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5572 -0.5865 -3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8205 0.0688 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 -2.1757 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -4.9345 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -4.8390 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -4.9944 0.5395 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 8 1 0 0 0 0
1 18 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
7 32 1 0 0 0 0
7 57 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 21 1 0 0 0 0
9 25 2 0 0 0 0
10 23 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 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
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 48 1 0 0 0 0
26 32 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26)
4.3 InChlKey
ZNXOKLWCOWOECF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC=CC(=C3)OC
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
