3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
6.4916 3.2584 -0.5360 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5794 1.3549 0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 0.4311 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 1.1162 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 1.2541 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 -0.2951 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -2.6388 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 2.0224 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9630 -2.4926 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 -3.4543 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 2.2788 0.0094 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.6108 1.6469 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 -0.0701 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0887 1.4965 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -0.1642 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 0.1973 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3040 1.0288 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -1.1165 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -1.3044 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 0.9402 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 -3.1841 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 2.0870 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 -4.5765 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -4.7202 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 3.1662 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 1.0713 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7650 3.2297 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 1.1346 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 2.2139 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 -5.9118 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 2.5086 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 1.8418 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -1.0631 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 0.6050 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1938 0.7502 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 2.4548 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5252 -0.9638 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0018 -0.4474 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6694 1.9949 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4955 0.2734 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9039 0.7806 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -1.9498 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 -3.3098 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 2.9169 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -5.3693 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 3.9635 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 0.2413 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -3.1731 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 4.0853 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 0.3308 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -5.9223 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -5.9304 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -6.8306 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
5 20 1 0 0 0 0
6 19 1 0 0 0 0
6 20 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 21 2 0 0 0 0
10 24 1 0 0 0 0
10 48 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
M CHG 2 1 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C19H23N9O2/c1-13-11-17(25-24-13)21-16-12-18(27-9-7-26(2)8-10-27)23-19(22-16)20-14-3-5-15(6-4-14)28(29)30/h3-6,11-12H,7-10H2,1-2H3,(H3,20,21,22,23,24,25)
4.3 InChlKey
UNKOUVAYOLLXER-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)NC3=CC=C(C=C3)[N+](=O)[O-])N4CCN(CC4)C
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
