3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-5.6522 -2.6894 2.0739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -3.1292 2.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 -1.0367 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 0.4940 -3.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 1.6765 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 1.0633 -2.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -2.7402 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 0.2468 -1.7092 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 2.2340 1.8245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -2.4183 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -3.8243 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 -3.1039 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4073 -2.0545 2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -3.4264 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 0.9390 -2.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3241 2.3261 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -1.8623 -2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 2.2920 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 2.5870 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 0.1229 -2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 2.5486 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3300 1.9961 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 2.9052 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 1.9526 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 2.8190 2.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 0.3698 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 3.1760 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 3.1330 2.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -0.3876 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 0.0609 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 -1.5481 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 -0.6510 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 -2.2600 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 -1.8114 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 -1.5677 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -3.2778 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 -4.7452 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 -4.0269 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 -3.6004 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -3.8082 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -1.1429 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 -1.8732 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 -4.2556 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.5612 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 1.0581 -3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 2.8276 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 2.9617 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -2.1673 -3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 -1.2957 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 -0.2855 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 1.8003 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 2.9475 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 2.2136 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 2.7872 3.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8261 3.4180 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 3.3431 3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 0.9655 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 -1.9491 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1913 -0.2890 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0107 -3.1661 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
8 50 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 53 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
4.2 InChl
InChI=1S/C25H26ClN3O5/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31)
4.3 InChlKey
BVZOVIJSRAGQLP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCOC(=O)C(CC2=CC(=O)NC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)Cl
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
