3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.5828 -3.1687 0.0141 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 1.6288 -1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 -2.4472 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 0.4906 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4258 -0.6791 -1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 0.8390 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.2216 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -0.6227 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 0.6893 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 -1.5135 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -1.6287 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6695 -0.3697 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 2.0619 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 -0.0626 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 0.0535 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -0.4773 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 2.2174 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 0.2518 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 1.1568 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0113 0.3625 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -0.1682 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 0.5748 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5604 1.0331 2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -0.6226 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 2.9050 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 -0.8748 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 0.1539 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -0.8042 -2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 3.1665 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 1.2791 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0333 0.6856 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -0.2621 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0064 1.9648 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.2512 2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6098 1.2256 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
10 11 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 21 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 23 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione
4.2 InChl
InChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3
4.3 InChlKey
LSQZKIQSQHZVQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)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
