3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.8625 1.4691 -2.4127 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 2.4744 -1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9707 -2.8499 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 -3.3046 -1.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 1.0282 2.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 1.6764 0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -0.9723 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 -0.2329 -0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8847 0.7197 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 0.3221 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 1.2134 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 2.3700 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 3.0819 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.6690 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 2.1120 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -1.9679 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 0.2828 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 -3.3292 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -2.7073 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 0.4234 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 0.6051 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 0.8928 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7668 1.0746 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 1.2185 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 -3.8316 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -0.0998 3.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -0.2753 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5952 1.6000 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 0.6355 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 3.0752 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 1.9853 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 3.8531 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 3.5643 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 -1.2300 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -3.2913 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -4.0887 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 -3.6668 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 0.1739 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 0.4911 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -3.5628 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 -3.8516 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -4.8210 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 1.8514 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -0.9533 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 0.1654 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 -0.3671 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 43 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3/t16-/m0/s1
4.3 InChlKey
AWRDPPOFOQSLSL-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C([C@@H](C2=C(N1)CCCC2=O)C3=CC(=C(C(=C3)Cl)O)OC)C(=O)OC
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
