3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-5.8161 1.4297 1.0499 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 0.1149 2.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 -0.0977 -1.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2863 0.7607 -2.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 2.0227 -0.2239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 0.0257 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 1.8968 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 0.6014 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 0.9523 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 -1.2257 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 -1.2445 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 3.1592 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -2.4134 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 -2.4510 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -3.6201 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 -3.6390 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 0.2596 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 0.1890 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 0.6919 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 0.5507 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 1.0536 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 0.9830 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 1.8555 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 2.7323 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 4.0713 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 3.0695 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 3.1951 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 -2.4212 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 -2.4866 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 -4.5452 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 -4.5789 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.7477 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 -0.1268 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 0.7486 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 0.4946 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 1.3886 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-chlorophenoxy)phenyl]-3-hydroxy-1-methyl-2H-pyrrol-5-one
4.2 InChl
InChI=1S/C17H14ClNO3/c1-19-10-14(20)16(17(19)21)13-4-2-3-5-15(13)22-12-8-6-11(18)7-9-12/h2-9,20H,10H2,1H3
4.3 InChlKey
KVJWENUOONPUIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CC(=C(C1=O)C2=CC=CC=C2OC3=CC=C(C=C3)Cl)O
4.5 lsomeric SMILES
-
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
