3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.4269 0.0262 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 0.0060 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5189 0.9623 -0.7532 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 -1.1123 -0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 1.0979 0.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8696 -0.9713 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 -1.2203 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6637 1.2620 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -1.1384 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7029 1.1621 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8193 0.0359 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -0.0031 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -0.9134 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 0.9043 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -1.0871 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 1.0553 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 -0.0207 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5280 -0.0455 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 -2.0663 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 -1.4208 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 2.1130 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 1.4572 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -2.0834 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 -1.0430 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 2.0995 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 1.0707 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -1.6635 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 1.6480 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 -1.9778 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 1.9397 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6505 -0.0277 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -0.0913 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 15 2 0 0 0 0
5 12 2 0 0 0 0
5 16 1 0 0 0 0
6 13 2 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine
4.2 InChl
InChI=1S/C12H14N6/c1-2-15-12(16-3-1)18-8-6-17(7-9-18)11-10-13-4-5-14-11/h1-5,10H,6-9H2
4.3 InChlKey
ZHRRMTBJVSOJRB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=NC=CN=C2)C3=NC=CC=N3
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
