3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-2.6840 1.4107 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3330 0.2013 -0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4320 -1.1719 0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8217 -1.4763 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8184 -0.4016 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 0.0284 0.9709 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -0.0391 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 0.4735 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 0.6055 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 -0.1580 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 0.0249 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0112 0.3721 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 0.5848 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3043 -0.2936 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 0.3648 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 -0.5256 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.1267 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 0.1486 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 0.2728 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 1.5628 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 1.6891 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 0.4583 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 -1.2475 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 0.0345 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 0.2237 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -1.0631 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 0.2010 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 1.4489 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -0.6668 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 1.4005 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 0.2499 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1860 -0.2244 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 -2.0422 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 16 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 8 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 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(carboxymethylamino)-8-oxooctanoic acid
4.2 InChl
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
4.3 InChlKey
HXATVKDSYDWTCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCC(=O)O)CCC(=O)NCC(=O)O
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
