3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.7605 -0.6298 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4420 0.4500 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 -0.3994 -1.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 1.0189 -0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.6590 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -1.5084 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 1.3286 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 -0.8384 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3756 -1.2687 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 1.0888 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 -0.6455 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 0.2169 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 0.2250 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -0.9226 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 0.7835 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 0.4423 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 0.5322 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 1.3463 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 -1.7777 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 -2.4403 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 2.2620 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 1.5952 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -0.7123 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 -1.5396 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 -2.3288 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2648 -1.2696 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 2.0359 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3617 1.3257 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 -0.6374 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9954 -0.1489 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6989 0.8044 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 0.4752 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 -1.5943 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 1.4631 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 0.7713 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 1.9211 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 16 2 0 0 0 0
4 16 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C12H20N4/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
4.3 InChlKey
MNJBMPQTXVZMFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)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
