3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
6.2295 -1.9393 -1.6105 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2141 -2.7917 -0.7930 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 1.5223 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0755 -0.9001 1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9614 -1.7149 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 1.2912 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 0.3602 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9248 -0.6593 -1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.8213 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -0.1173 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 1.7310 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 -0.2715 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 1.4325 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 1.3319 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4759 -0.0502 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 1.4680 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 1.4114 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0922 -1.1087 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1562 0.6272 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3889 -1.4900 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4528 0.2459 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0692 -0.8128 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 0.9077 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 0.4245 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 -0.2056 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 0.7727 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9856 -0.3455 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 0.1528 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8458 -1.7378 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 -1.3560 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 1.2763 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 2.8759 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 -0.5380 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 -0.7235 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9291 2.4164 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7461 2.0503 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 -1.3404 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 0.1876 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 0.6955 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 2.4231 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0705 0.3737 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 2.1188 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 2.4126 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 0.6734 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 2.2381 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 0.4579 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 1.4500 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9820 0.7721 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0801 -1.0962 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 0.5422 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 1.1664 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0538 0.0680 2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8906 -0.4521 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8521 -1.7841 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4264 -2.7507 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 30 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 25 1 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
4.2 InChl
InChI=1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)
4.3 InChlKey
PMKMNTBZJOXTJW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCOC2=CC3=C(C=C2)OCC(=O)N3)C4=C(C(=CC=C4)Cl)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
