3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
2.3547 -2.3701 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -0.3414 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 -0.1459 0.3212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6037 -0.9884 -0.5524 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9995 1.3457 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 -0.6930 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 1.6183 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 0.7940 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 0.4132 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 0.2301 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 1.0931 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 -0.8004 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9426 0.9234 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -0.9702 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 -0.1083 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 -0.4807 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4112 -0.8055 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 1.9430 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 1.7353 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -1.2605 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 -1.0575 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 1.3813 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 2.6845 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 1.1228 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 0.9692 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -1.3342 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 1.4928 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 0.1208 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 -2.5397 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 1.8989 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 -1.4786 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 1.5939 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7189 -1.7739 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.2408 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 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 8 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 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 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 15 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzylamino)cyclohexan-1-ol
4.2 InChl
InChI=1S/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2
4.3 InChlKey
NJNCYFUGUYIMEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C(C1)NCC2=CC=CC=C2)O
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
