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
4.2625 1.9484 -0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -0.7097 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -0.7116 1.7959 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 0.1226 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 1.0898 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 -1.0789 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 0.3810 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 -1.7088 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 0.8502 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -1.3368 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -0.3452 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -0.5139 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 0.4858 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -0.7498 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0006 1.2493 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4373 0.0140 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 1.0135 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 1.5937 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9538 1.8797 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 -1.8495 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 -0.7533 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 0.0144 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 1.1525 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 -2.4963 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -2.1946 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 1.2227 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 0.1936 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 -1.5151 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -2.3308 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 2.3999 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 0.6697 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -1.5238 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 2.0244 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -0.1693 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6857 1.6074 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 30 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 11 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 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-(hydroxymethyl)piperidine-4-carbonitrile
4.2 InChl
InChI=1S/C14H18N2O/c15-11-14(12-17)6-8-16(9-7-14)10-13-4-2-1-3-5-13/h1-5,17H,6-10,12H2
4.3 InChlKey
AXPSSIFICGGLAI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CO)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
