3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-2.8705 1.0822 -1.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 1.8343 0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 -1.7476 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 0.9065 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -1.2977 0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -0.7062 1.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 -0.5020 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9304 -0.5337 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 -0.1524 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 -1.1488 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 0.9174 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 -1.1328 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 1.1797 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 -0.7811 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 1.5313 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 0.5509 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 0.1087 1.8196 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8892 -1.5456 1.4195 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9530 -2.1450 -1.2510 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5759 -0.5326 -1.9050 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -1.2800 -2.2284 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8303 -2.2506 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -2.1725 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 1.9540 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 2.5726 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 0.1110 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -1.3595 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 1.9987 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -2.6070 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 1.8672 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
M ISO 5 17 2 18 2 19 2 20 2 21 2
4. 国际命名与标识
4.1 IUPAC Name
3,3,3-trideuterio-2-[dideuterio-(3,4-dihydroxyphenyl)methyl]-2-hydrazinylpropanoic acid
4.2 InChl
InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/i1D3,5D2
4.3 InChlKey
TZFNLOMSOLWIDK-RPIBLTHZSA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])C1=CC(=C(C=C1)O)O)NN
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
