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
-0.2591 0.2253 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 4.2820 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -0.0077 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 -1.9849 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 -1.3214 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 0.4036 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -2.3716 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 -0.6947 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 0.8465 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 1.0002 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 2.1815 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 2.3924 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.3357 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 3.0642 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 3.1312 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 -1.1124 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 1.0691 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 2.4639 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -1.7843 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -1.8270 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 -3.1771 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -3.2199 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 -3.8948 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -1.2667 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -1.6418 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 1.3084 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 0.6146 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 -2.5310 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -3.3271 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6597 -0.4156 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -0.7909 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 -2.6949 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 2.6822 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 4.2172 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 0.5704 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 3.0315 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 -1.2397 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -1.3159 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -3.7028 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 -3.7790 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 -4.9793 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-phenyl-2-piperazin-1-ylchromen-4-one
4.2 InChl
InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2
4.3 InChlKey
NGAGMBNBKCDCDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
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
