3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.3971 -5.6662 0.2358 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2204 5.1582 0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6189 -1.2496 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9857 -2.7891 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 3.0796 0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 -0.7883 -0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1970 2.2451 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9036 0.1576 0.6069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1309 1.0266 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 0.9773 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 2.3691 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 1.9015 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 0.3059 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 3.0273 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 4.4758 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 0.9854 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 2.3451 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 -1.9327 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.2781 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 5.1818 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -2.7934 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -2.2268 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 0.7075 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 -0.8330 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -3.9479 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -3.3812 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 0.0256 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -1.5151 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 -4.2417 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 -1.0858 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7181 -1.7968 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 2.8355 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -0.3768 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 1.4008 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 0.4655 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 1.4335 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 2.7983 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3190 1.2237 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 -0.5919 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -0.7676 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 4.0868 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 2.9298 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 6.2523 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 4.8182 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 5.0510 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -2.5763 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 -1.5984 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9492 1.5486 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 -1.1848 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 -4.6094 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6792 -3.5984 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 0.3893 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -2.3747 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4705 -1.7365 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 31 1 0 0 0 0
3 54 1 0 0 0 0
4 31 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
30 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
4.2 InChl
InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
4.3 InChlKey
FAWSUKOIROHXAP-NPMXOYFQSA-N
4.4 Canonical SMILES
CC1CC(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)O)NC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)O)NC4=CC=C(C=C4)Cl
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
