3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.4247 -2.8032 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 -1.9932 -1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 0.0616 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 1.0266 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 0.3933 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 -0.5745 0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7608 0.7294 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 1.8063 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 -0.2362 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 0.8228 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 0.6924 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 1.7496 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 1.1242 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -0.9531 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 -1.8460 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 1.6367 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 1.3013 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 1.0325 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -0.1817 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 1.6140 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 2.8349 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 -0.6529 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -0.4638 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 -1.1693 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 -0.0435 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 1.3483 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 0.1884 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 1.5799 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 2.6984 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 1.9856 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 1.8409 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 0.2542 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 -1.6022 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -1.5208 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -0.0881 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 -3.5978 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 36 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-cyclohexyl-2-(cyclopropylamino)propanoic acid
4.2 InChl
InChI=1S/C12H21NO2/c1-12(11(14)15,13-10-7-8-10)9-5-3-2-4-6-9/h9-10,13H,2-8H2,1H3,(H,14,15)/t12-/m1/s1
4.3 InChlKey
AARSWQPCCKWKPZ-GFCCVEGCSA-N
4.4 Canonical SMILES
C[C@@](C1CCCCC1)(C(=O)O)NC2CC2
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
