3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
7.0850 -1.6296 -0.5468 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6953 -3.0244 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8901 -1.0267 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 -0.1031 -0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 1.0063 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 3.7734 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 -0.7253 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5361 -1.6922 -0.5753 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 3.8314 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9120 -1.3969 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -0.6572 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0141 -1.8365 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2348 -2.1485 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 0.6810 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 -1.2275 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 0.8784 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 1.4487 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 -0.4596 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 1.6746 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 1.7461 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7394 -0.3275 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 0.9921 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 0.0209 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4140 -1.0025 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 3.0337 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 1.1161 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8438 -1.3629 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 0.6711 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 -1.6637 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 3.1051 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0163 0.3337 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4745 -2.0011 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9273 -2.0275 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1207 -0.3245 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 -1.7988 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 -1.1766 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6496 -2.8610 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7728 -1.9771 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8819 -1.8196 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0838 -3.2278 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5203 1.1453 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -2.2665 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 2.4805 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -0.9306 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 3.5976 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 1.8675 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8887 -2.2108 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3579 -0.5314 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 1.7218 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -2.4650 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7378 1.1230 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7715 -3.0460 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0804 -2.4907 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 3.5741 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 4.8207 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4632 -1.1844 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0171 -2.8988 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4256 -2.2673 -1.2617 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 10 1 0 0 0 0
1 11 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 20 2 0 0 0 0
6 25 1 0 0 0 0
6 30 2 0 0 0 0
7 23 2 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
8 53 1 0 0 0 0
9 30 1 0 0 0 0
9 54 1 0 0 0 0
9 55 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 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
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
4.2 InChl
InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
4.3 InChlKey
JZCWLJDSIRUGIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C3=CC(=NO3)C4=CC=C(C=C4)CNC)N
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
