3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.7377 -0.2180 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -2.3500 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 1.4039 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -0.0692 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 0.4204 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4749 1.1009 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -0.7392 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9157 0.6172 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -0.4671 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 -1.1365 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 -1.2309 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 0.9256 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -0.6021 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 1.5544 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 0.7906 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6787 -0.6862 0.9100 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6570 -0.7067 -0.8545 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8616 1.0450 0.9158 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8567 1.0652 -0.8348 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3319 1.7288 0.8812 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2812 1.7294 -0.8830 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -1.3639 0.9083 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -1.3513 -0.8779 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0999 0.0139 -0.9449 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1526 0.0097 0.8291 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6014 1.4701 -0.0687 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7210 -2.3169 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 1.5587 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 -1.2023 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9640 2.6400 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 2.3674 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
M ISO 8 16 2 17 2 18 2 19 2 20 2 21 2 22 2 23 2
M ISO 3 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3/i1D3,2D2,3D2,4D2,9D2
4.3 InChlKey
ZNSSPLQZSUWFJT-YFJJFHRSSA-N
4.4 Canonical SMILES
CCCCCOC(=O)C1=CC=C(C=C1)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)C1=CC=C(C=C1)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
