3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.3852 -0.5615 0.5606 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 2.1912 0.9992 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 -0.9593 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 0.1233 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 0.4952 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -1.0691 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 0.6494 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -0.8583 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -0.2572 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 -0.4219 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 1.2830 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 -0.1992 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -0.6468 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 1.0954 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 -1.2917 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3499 1.3017 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 -1.0855 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 0.2112 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 -0.2858 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 1.4262 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -1.2676 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 -1.9793 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 1.5368 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 0.8332 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -1.7802 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9672 -0.0594 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.5844 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 -1.0864 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 0.3972 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7229 -1.3299 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 1.9558 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -2.3059 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 2.3115 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -1.9344 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 0.3718 -1.5502 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 10 1 0 0 0 0
2 11 3 0 0 0 0
3 13 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-(cyanomethyl)piperidine-4-carbonitrile
4.2 InChl
InChI=1S/C15H17N3/c16-9-6-15(13-17)7-10-18(11-8-15)12-14-4-2-1-3-5-14/h1-5H,6-8,10-12H2
4.3 InChlKey
NSYOUQLPFSKISU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CC#N)C#N)CC2=CC=CC=C2
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
