3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
-7.6063 -0.6275 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5915 1.4093 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6741 0.4509 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 0.2875 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -0.5022 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -0.5494 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 0.2930 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 0.3862 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 -0.5914 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 -0.3969 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0114 0.2504 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 0.4309 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 -0.6303 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 -0.4002 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5225 0.1897 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 0.8977 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 0.9912 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 -1.0920 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -1.2165 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 -1.2217 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 -1.1858 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 0.9356 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 1.1356 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 0.9621 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 0.9256 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -1.2377 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -1.2470 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.9159 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9703 -1.1788 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 0.8878 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 0.9230 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2503 0.9320 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 1.2220 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 -1.2655 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3044 -1.2667 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -1.1835 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4889 -0.8887 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5097 -0.1060 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6515 1.1664 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4453 -0.1208 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 15 2 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 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
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-aminododecanoic acid
4.2 InChl
InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
4.3 InChlKey
PBLZLIFKVPJDCO-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCCCC(=O)O)CCCCCN
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
