3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.4465 0.9683 -0.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 0.2033 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 -0.7853 -0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 -0.4782 0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9893 -1.7471 -1.0759 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 1.0254 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 -0.2656 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 2.2318 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 -0.1940 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 2.2209 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 0.9877 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.9941 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 0.0501 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -0.0335 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8371 -1.2695 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 0.4946 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7170 -2.1444 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 -0.3804 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 0.5224 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4860 -1.6999 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 0.2642 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 -0.9649 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 1.1304 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 -0.4485 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -1.1240 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4865 2.2289 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 3.1629 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5622 -0.1650 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -1.1296 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 3.0721 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 2.3735 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 2.0118 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 0.5823 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 1.9997 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 0.7884 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -0.2146 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 -1.6278 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 1.5194 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 -3.1707 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 -0.0346 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 1.1291 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1717 -2.3810 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1607 0.6592 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6577 -2.1345 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9348 -1.9103 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 14 2 0 0 0 0
3 22 1 0 0 0 0
4 21 1 0 0 0 0
4 22 2 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[(1-benzylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C17H23N5/c18-17-19-9-6-16(21-17)20-12-14-7-10-22(11-8-14)13-15-4-2-1-3-5-15/h1-6,9,14H,7-8,10-13H2,(H3,18,19,20,21)
4.3 InChlKey
UOIHYBDULIXVAR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CNC2=NC(=NC=C2)N)CC3=CC=CC=C3
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
