3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
-2.8452 -0.8772 0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 1.2001 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -0.9557 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 0.2016 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 0.1898 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 -1.0892 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 1.4292 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -1.0372 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 1.4803 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 0.1457 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 0.2575 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2240 -0.9451 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 0.2984 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 0.1153 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 -1.2550 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 -1.9591 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 2.3461 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 1.4124 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -1.0291 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 -1.9592 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 2.3408 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 1.6574 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 0.0537 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 1.0801 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -0.9493 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -0.8675 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 -0.1273 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6283 -1.8951 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 -0.9118 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(aminomethyl)cyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C9H17NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6,10H2,1H3
4.3 InChlKey
NSIXHHAVJIMVTD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1CCC(CC1)CN
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
