3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
4.2240 2.4818 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 -1.7564 -1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 2.1837 0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 0.2189 -0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2147 -0.6183 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 -0.4550 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 -1.2379 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -1.5646 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 0.0203 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -2.1843 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 -2.3475 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -1.0639 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 1.7126 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 -0.1282 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -0.0063 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 0.6465 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6065 0.8904 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 1.5431 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 1.6651 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 -0.0511 0.4201 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8738 0.2793 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -1.7052 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0712 0.4147 -2.3793 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9614 -1.0428 -1.9025 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7621 0.5352 -1.8865 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -2.7994 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -3.0842 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 -0.5982 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 0.5837 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5491 0.9856 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 2.1466 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 2.3633 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 3.4328 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 7 2 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
M ISO 4 20 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
2-(3-benzoylphenyl)-2,3,3,3-tetradeuteriopropanoic acid
4.2 InChl
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/i1D3,11D
4.3 InChlKey
DKYWVDODHFEZIM-RRRGEQHMSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=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
