3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
1.6628 1.1212 2.9789 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 2.0978 4.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 0.3722 3.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 -0.6412 1.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 -2.3125 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 -1.3940 1.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1954 -2.2374 -2.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 0.0245 2.9294 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -1.3067 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -2.4721 -0.3971 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 -2.2683 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 -3.4341 -1.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 3.9932 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 3.2661 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 4.0563 -2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 3.3106 -3.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 5.4292 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 2.1002 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 3.7719 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 1.9461 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 1.4402 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.1120 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -0.8338 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 -1.1314 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.9635 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -2.1084 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 0.1417 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -2.6321 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -3.1729 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -0.2431 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 1.3221 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5604 -3.4633 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 0.5523 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2828 2.1178 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 1.7328 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -2.7771 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -3.9070 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -3.6093 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 4.6264 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 3.0514 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 4.5387 -3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 2.2930 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 3.2652 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 3.8673 -4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 5.4212 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 6.0270 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 5.9590 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 1.6692 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 4.6758 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 0.5630 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 3.5194 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 0.3344 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 -4.1171 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 -2.6723 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 1.6343 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 -4.1127 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -3.9351 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1273 0.2638 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 3.0369 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 2.3521 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 -2.4870 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 -4.5535 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 -1.5008 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 -4.0029 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 -2.4558 -2.6855 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 20 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
6 63 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 23 1 0 0 0 0
9 26 2 0 0 0 0
10 25 2 0 0 0 0
10 26 1 0 0 0 0
11 28 2 0 0 0 0
11 36 1 0 0 0 0
12 28 1 0 0 0 0
12 37 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
29 32 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
38 64 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-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
4.3 InChlKey
STTLKJGYAWXIPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4O
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
