3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.1080 2.7609 -2.4873 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 2.0621 -1.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -2.2031 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -3.1755 -1.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 2.1131 2.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 3.2052 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -1.5703 1.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -0.3269 -0.7639 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2742 0.2475 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0459 -0.3756 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 0.1403 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 1.0886 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -1.7236 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 2.1505 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 1.5181 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4989 -2.2632 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 0.6260 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -2.4636 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -3.5970 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 0.9402 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 1.1683 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 1.8090 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 2.0372 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 2.3576 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -2.8557 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 -2.4427 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -2.4987 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 1.2715 3.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 -0.4529 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 -0.6951 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 0.6494 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 0.5157 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 1.5594 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 2.8048 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4638 2.7653 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 -2.0046 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 -3.4679 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -4.1123 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 -4.2544 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 0.5204 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 0.9142 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -3.9413 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -2.9654 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 -2.6779 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -1.3676 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -3.0018 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 -1.4167 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 -2.7837 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7593 3.4900 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 0.2433 3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.6436 4.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 1.2959 2.8115 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 18 1 0 0 0 0
3 25 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 29 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 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3/t18-/m0/s1
4.3 InChlKey
GWPFFRCJJVYBJB-SFHVURJKSA-N
4.4 Canonical SMILES
CC1=C([C@@H](C2=C(N1)CCCC2=O)C3=CC(=C(C(=C3)Br)O)OC)C(=O)OC(C)C
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
