3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
-5.7760 0.7175 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8041 -1.3328 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 0.4378 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -0.3082 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 -0.4367 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 0.5698 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 0.3657 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 -0.2360 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5066 -0.5556 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 0.6600 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8053 0.2331 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 -0.1148 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 1.1674 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 1.0180 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 -1.0120 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 -0.9171 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 -1.0336 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.1451 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 1.2165 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 1.2302 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 1.0671 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 0.9628 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 -0.8566 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1744 -0.9265 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4863 -1.2693 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 -1.1378 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 1.3306 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 1.2641 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8815 0.8005 0.9240 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6630 -0.4445 -0.0654 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8721 0.9361 -0.8455 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6226 0.2220 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 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 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
10,10,10-trideuteriodecanoic acid
4.2 InChl
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i1D3
4.3 InChlKey
GHVNFZFCNZKVNT-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])CCCCCCCCC(=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
