3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.9560 3.3114 -0.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 -0.2884 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -1.6965 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 2.4996 0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 -0.3082 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.7393 -0.9563 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 -2.1723 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 0.1593 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 -0.0780 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 0.3552 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 -0.5379 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3991 -0.7686 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 0.0864 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 0.6582 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -0.7199 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 1.6933 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 -0.8963 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 0.1861 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 1.5445 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8712 -0.0503 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -1.3503 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 -2.3663 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 1.2464 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -0.0913 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 -0.4780 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 0.9978 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 -0.0273 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 1.4373 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1124 -1.6201 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 -0.1473 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3496 -0.5473 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 -1.8584 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 0.4954 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -0.9943 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 1.6658 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 0.7597 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3876 -1.5612 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 -3.3965 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-7-(2-morpholin-4-ylethylamino)quinoline-5,8-dione
4.2 InChl
InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
4.3 InChlKey
BMKPVDQDJQWBPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCNC2=C(C(=O)C3=C(C2=O)N=CC=C3)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
