3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
2.9815 -1.5270 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2807 0.7030 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2831 -1.3359 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 -0.6515 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9299 1.4093 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 -0.2531 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 0.5906 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 0.5892 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 -0.2528 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -0.1994 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 0.5583 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 0.6887 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 -0.2966 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 0.4416 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 -0.5357 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2033 -0.1200 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8206 0.1912 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -0.9238 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -0.8897 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 1.2611 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 1.2273 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 1.2742 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 1.2188 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 -0.9001 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -0.9249 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 -0.7993 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -0.9121 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 1.1637 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 1.2324 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 1.3782 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 1.2684 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 1.0854 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 1.0766 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4326 -1.1632 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4896 -1.1822 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1247 0.2038 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 -0.1672 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 16 2 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 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 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-oxododecanedioic acid
4.2 InChl
InChI=1S/C12H20O5/c13-10(8-9-12(16)17)6-4-2-1-3-5-7-11(14)15/h1-9H2,(H,14,15)(H,16,17)
4.3 InChlKey
HHXMOTDTSDYYEI-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCC(=O)CCC(=O)O)CCCC(=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
