3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
5.0765 1.6944 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1246 1.6813 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -0.1636 0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 -0.1961 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 -1.7177 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 -1.7016 -0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 0.3068 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 -0.3415 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 -0.3385 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 0.2847 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 0.3423 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -0.2933 -0.4344 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8094 -0.3010 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0469 0.3812 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0642 0.3626 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 1.3790 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 0.2106 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 -0.2255 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 -1.4154 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -1.4041 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.2678 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5039 1.3678 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 0.1582 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 0.3124 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 1.4044 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -0.1758 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8396 -0.2514 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 -2.2382 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -1.8627 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -2.1303 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -1.7705 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 2.1469 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 2.1094 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,8S)-2,8-diaminononanedioic acid
4.2 InChl
InChI=1S/C9H18N2O4/c10-6(8(12)13)4-2-1-3-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/t6-,7+
4.3 InChlKey
CZBYDJTWLGVCEV-KNVOCYPGSA-N
4.4 Canonical SMILES
C(CCC(C(=O)O)N)CCC(C(=O)O)N
4.5 lsomeric SMILES
C(CC[C@H](C(=O)O)N)CC[C@@H](C(=O)O)N
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
