3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
-3.5024 -1.4251 0.0891 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 4.2457 2.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -2.3722 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -1.4527 0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 2.9577 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 0.1568 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 -0.5605 -2.6020 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 -2.7576 1.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -1.6418 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -2.6208 -2.1487 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 0.9771 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 3.0773 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 4.0782 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 2.9046 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 3.1438 3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 4.1201 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 2.3117 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 0.2059 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2706 1.2384 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 2.2909 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -1.5976 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 1.1568 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 2.9175 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 0.6076 -2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -2.1069 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -1.2263 2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 2.3684 -3.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 -2.2449 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 1.2135 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -1.3643 3.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -1.8736 3.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -2.7109 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 -1.6612 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -3.7598 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 -3.6598 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -4.9360 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 3.9814 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 2.2120 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 3.9743 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 5.0287 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 2.2482 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3057 3.8935 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 2.2159 3.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 3.2938 4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 4.9892 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 3.2252 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 0.6903 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.8255 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 -0.0845 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 -0.7061 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0005 0.4485 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.4014 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8728 2.1427 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 2.8470 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 2.1087 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 2.9365 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 0.7199 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 3.8163 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 -2.4008 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 -0.8198 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 2.8395 -4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 0.7948 -4.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -1.0728 4.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -0.6969 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 -1.9742 3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.0759 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 -4.4288 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -5.7026 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -5.4050 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 -4.6381 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 33 1 0 0 0 0
7 64 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
8 66 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 33 2 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 27 2 0 0 0 0
23 58 1 0 0 0 0
24 29 2 0 0 0 0
25 28 2 0 0 0 0
25 59 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
29 62 1 0 0 0 0
30 31 2 0 0 0 0
30 63 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-tert-butyl-3-[[5-methyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C26H34N6O3S/c1-19-17-27-25(29-21-8-5-7-20(15-21)18-32-11-13-35-14-12-32)30-24(19)28-22-9-6-10-23(16-22)36(33,34)31-26(2,3)4/h5-10,15-17,31H,11-14,18H2,1-4H3,(H2,27,28,29,30)
4.3 InChlKey
OOSKXASFJFSOBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=CC(=C3)CN4CCOCC4
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
