3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-1.1597 0.5515 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 1.8990 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 -2.8394 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2334 -1.5294 1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 0.1318 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 0.8634 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 0.5153 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 -1.3853 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 0.7350 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 1.1394 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -0.6029 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 1.7233 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 -0.9527 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 1.3737 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 0.0357 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -1.6582 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 0.4277 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 1.9463 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6937 0.5672 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 0.2282 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 0.0208 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 1.5961 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -1.7457 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -1.6830 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -1.8986 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 2.7693 -0.3241 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1721 -1.9841 -0.3249 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0081 2.1432 -1.0904 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7103 -0.2358 -1.0915 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2717 -3.5435 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 30 1 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 8 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
M ISO 4 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(2-methylpropoxycarbonyl)benzoic acid
4.2 InChl
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/i3D,4D,5D,6D
4.3 InChlKey
RZJSUWQGFCHNFS-LNFUJOGGSA-N
4.4 Canonical SMILES
CC(C)COC(=O)C1=CC=CC=C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(C)C)[2H])[2H]
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
