3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
8.0838 -0.7491 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1305 0.7164 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1385 1.3203 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 -1.3256 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -0.4045 -0.1252 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.6162 0.4696 -0.0697 C 1 0 0 0 0 0 0 0 0 0 0 0
1.9771 0.3464 -0.1076 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -0.3382 -0.0268 C 1 0 0 0 0 0 0 0 0 0 0 0
3.1970 -0.5772 -0.1078 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.1750 0.5337 -0.0491 C 1 0 0 0 0 0 0 0 0 0 0 0
4.4989 0.2243 -0.0027 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.5127 -0.2154 0.0131 C 1 0 0 0 0 0 0 0 0 0 0 0
5.7372 -0.6715 -0.0314 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.7565 0.6731 0.0564 C 1 0 0 0 0 0 0 0 0 0 0 0
7.0293 0.1044 0.0608 C 1 0 0 0 0 0 0 0 0 0 0 0
-7.0518 -0.1067 0.0671 C 1 0 0 0 0 0 0 0 0 0 0 0
0.6209 -1.0965 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -1.0262 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 1.1302 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 1.1166 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 1.0138 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 0.9856 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 -1.0235 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 -0.9600 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 -1.1758 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 -1.2761 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1301 1.2317 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 1.1492 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 0.8123 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 0.9449 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 -0.8657 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 -0.8855 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 -1.2454 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6989 -1.3697 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 1.2978 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 1.3245 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9374 -0.2715 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9732 0.2144 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 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 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
M ISO 8 5 13 6 13 7 13 8 13 9 13 10 13 11 13 12 13
M ISO 4 13 13 14 13 15 13 16 13
4. 国际命名与标识
4.1 IUPAC Name
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecanedioic acid
4.2 InChl
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
4.3 InChlKey
TVIDDXQYHWJXFK-WCGVKTIYSA-N
4.4 Canonical SMILES
C(CCCCCC(=O)O)CCCCC(=O)O
4.5 lsomeric SMILES
[13CH2]([13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O)[13CH2][13CH2][13CH2][13CH2][13C](=O)O
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
