3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.3004 -0.4568 0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3786 -1.6672 -0.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 0.9267 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 0.6687 1.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.6338 0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -1.7488 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 0.1402 0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 -2.0928 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 1.6996 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8111 1.5321 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 1.9160 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 0.4929 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5680 0.7844 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 0.5186 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 0.6737 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -0.5665 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0677 -0.3364 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -0.8052 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 -1.3307 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 1.3141 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7637 -0.6646 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -2.6320 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 2.5926 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8596 1.2494 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 2.4958 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 1.8623 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 2.9218 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 0.4736 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -0.5055 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 1.7128 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -0.0175 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8337 1.5129 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -0.8692 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 0.1883 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 -2.0826 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 -1.8843 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 -1.9469 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 2.1101 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 0.0445 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5430 -0.1398 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3254 -3.6475 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0085 -1.2167 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 21 1 0 0 0 0
2 42 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 15 2 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 18 1 0 0 0 0
7 20 2 0 0 0 0
8 18 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-hydroxypropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
4.2 InChl
InChI=1S/C14H20N6O2/c21-6-2-4-15-14(22)10-3-1-5-20(7-10)13-11-12(17-8-16-11)18-9-19-13/h8-10,21H,1-7H2,(H,15,22)(H,16,17,18,19)
4.3 InChlKey
KYMRZDITJWISAV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2=NC=NC3=C2NC=N3)C(=O)NCCCO
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
