3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.6645 1.8322 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 -1.9527 1.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -0.4178 -1.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 -2.3980 -0.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 0.6564 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 0.4957 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 1.2349 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -0.1214 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 1.5565 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 1.0885 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 2.1352 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 0.1217 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 2.2959 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -0.7127 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5997 0.0279 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -1.5658 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.6411 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.9005 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 -1.7349 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -0.0667 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 0.3330 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 1.6923 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 2.7168 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 2.9963 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 -0.5359 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -0.9843 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 -0.6738 1.3494 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8844 0.6660 -1.6301 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6736 -2.2913 2.1664 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -0.9739 -0.7829 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9138 -2.4578 1.1144 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6458 -2.0596 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -3.3907 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
M ISO 5 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-amino-3-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]acetamide
4.2 InChl
InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)/i1D,2D,3D,5D,6D
4.3 InChlKey
QEFAQIPZVLVERP-XFEWCBMOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C2=CC=CC(=C2N)CC(=O)N)[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
