3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
0.6575 3.3303 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1990 1.0673 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.4071 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 1.4712 0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6300 -0.1654 -1.2048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 0.7066 0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 0.2894 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 -0.0505 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 0.8185 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 1.8172 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 2.3041 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 1.9159 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -0.5422 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -1.2111 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3679 0.5967 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 0.9035 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -1.6897 2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 -2.0241 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9669 -0.5173 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4419 -1.8303 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 -0.0773 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 -0.1763 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5665 -3.0121 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -0.7549 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6238 -0.9530 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 0.5382 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 -1.5315 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 -1.6304 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 1.7943 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 2.8409 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 2.5763 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -0.3304 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 -1.4995 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 -2.3195 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 -2.9168 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6521 0.2894 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 -0.5835 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 -0.5062 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 1.1863 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4699 -2.0239 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4602 -1.7493 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 -2.9009 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 -3.1194 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 -3.9383 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -0.7300 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5734 -1.0414 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 0.2008 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 1.6206 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8034 0.3491 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 -2.0592 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2549 -2.2351 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2-methylanilino)-2-oxoethyl]-2-oxo-N-propylquinoline-4-carboxamide
4.2 InChl
InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26)
4.3 InChlKey
UMLFMMPXTFFHMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1=CC(=O)N(C2=CC=CC=C21)CC(=O)NC3=CC=CC=C3C
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
