3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
4.3206 1.6940 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 1.7347 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -1.6853 -1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -0.3679 -0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8766 -1.0613 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -0.7465 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 -1.3827 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 -0.6491 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.0122 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 1.1316 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 -2.3337 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -2.6484 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -1.0555 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 0.0321 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 0.3036 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 0.7748 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 1.3181 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 1.7891 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 2.0609 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 3.1037 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 -0.7540 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 -0.0065 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -0.1662 -2.3734 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5485 -0.2728 -1.9025 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5395 -1.7249 -1.8815 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8059 -2.2686 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -2.8359 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 -3.3887 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 -0.2598 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4096 0.5944 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6051 1.5298 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 2.3678 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0114 2.8507 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 3.6392 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 3.3293 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4284 3.4222 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 13 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 12 2 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 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 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
M ISO 3 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(3-benzoylphenyl)-3,3,3-trideuteriopropanoate
4.2 InChl
InChI=1S/C17H16O3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13/h3-12H,1-2H3/i1D3
4.3 InChlKey
BIOCOYIPJQMGTN-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC
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
