3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
5.9256 -0.6244 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8858 1.3850 -0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8595 1.1124 1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 0.0944 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4940 -0.6795 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 0.1826 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -0.8424 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 -0.6858 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 0.1749 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -0.1606 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 -0.6619 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 0.5342 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 0.1710 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 0.6155 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -1.2550 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.4155 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 0.7720 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 0.8897 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 -1.5991 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 -1.3915 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -1.3754 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -1.2961 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 0.8840 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 0.7772 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 -0.9312 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 0.5508 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 0.6634 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 1.6870 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -1.3591 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 -1.2372 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 0.9026 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 -0.1541 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 1.3929 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -0.1078 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 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 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R)-7-aminodecanoic acid
4.2 InChl
InChI=1S/C10H21NO2/c1-2-6-9(11)7-4-3-5-8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m1/s1
4.3 InChlKey
NRKKNXXLTISZHH-SECBINFHSA-N
4.4 Canonical SMILES
CCC[C@H](CCCCCC(=O)O)N
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
