3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.7249 -2.1622 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 2.5425 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 0.3078 -1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 1.5774 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -0.0635 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 0.4013 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -0.8306 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 0.2188 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -0.8943 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 1.5456 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 0.1609 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 0.4458 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -1.9885 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 2.8566 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 -0.1379 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 -0.7105 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -1.9283 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2852 -0.2248 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 0.5837 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0566 -0.9307 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2689 0.5127 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 -1.0019 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 -0.2801 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1496 1.3750 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 -2.9608 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 3.6724 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 2.8014 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 3.0910 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 -0.6563 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 -2.8317 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 -1.2877 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 0.1472 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 0.3347 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 1.2754 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -1.5168 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 -2.1163 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 1.0880 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -1.6214 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 -0.3329 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 36 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-N,1-dimethyl-2-oxo-N-phenylquinoline-3-carboxamide
4.2 InChl
InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
4.3 InChlKey
SGOOQMRIPALTEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O
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
