3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
7.0518 -1.3270 0.2439 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 4.0792 -0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 4.1863 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -3.4358 -1.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -0.3250 1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 1.4603 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 -2.6205 -0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 1.3618 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 1.9972 -0.2405 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7175 -0.0266 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -0.2221 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -1.5298 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 -1.0980 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 0.8391 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 3.5173 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 -2.4865 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 -1.7748 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 0.3267 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 0.5967 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 -0.7077 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7206 -0.0835 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2898 -0.7964 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 0.2442 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -1.1813 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -0.1406 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 -0.8533 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 1.9943 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 1.3527 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 1.7807 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 -0.9922 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 1.9793 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 1.8745 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 -3.5548 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 -2.7899 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 1.4301 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7995 -0.8920 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 -1.0574 2.3735 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0793 0.7686 -1.5347 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7863 5.0581 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 -1.7353 2.2634 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4167 0.1155 -1.6166 H 1 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
M ISO 4 37 2 38 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-chloro-2,3,5,6-tetradeuteriobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
4.2 InChl
InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/i5D,6D,7D,8D
4.3 InChlKey
ALLWOAVDORUJLA-KDWZCNHSSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)NC(CC2=CC(=O)NC3=CC=CC=C32)C(=O)O)[2H])[2H])Cl)[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
