3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
4.8451 0.0606 1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 -0.1848 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 3.2087 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 0.2808 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 0.9431 0.4928 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 0.2890 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -0.6796 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -0.4155 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 0.4476 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 1.7065 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 0.1797 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 0.0570 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 2.0224 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 0.3300 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6560 -0.0506 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -2.0143 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -1.4952 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 0.1571 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2287 0.3021 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6942 -0.5549 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7592 1.2099 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 0.0996 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 -0.0140 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -3.0723 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 -2.8129 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 2.5584 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 -2.2497 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -1.3424 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 0.2277 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 0.3414 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7926 0.0551 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3639 1.3709 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7647 -0.4093 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5199 -1.6213 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8862 0.1153 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 0.7820 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5078 0.7813 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9516 2.2841 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 -0.0846 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 -4.0970 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 -3.6339 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 18 2 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxoquinoline-4-carboxamide
4.2 InChl
InChI=1S/C19H16N2O4/c1-21-15-5-3-2-4-13(15)14(11-18(21)22)19(23)20-12-6-7-16-17(10-12)25-9-8-24-16/h2-7,10-11H,8-9H2,1H3,(H,20,23)
4.3 InChlKey
NXKBPGZQDHACPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC4=C(C=C3)OCCO4
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
