3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
6.3379 -1.1226 -0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 1.9504 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 2.2325 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 1.8690 1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 0.0443 -0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 0.7784 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 -1.4140 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1991 0.2929 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -1.8102 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 0.7285 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 -0.1060 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.7148 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 0.0917 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 0.2859 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 0.8810 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 -1.1146 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -1.2710 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 -1.8789 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 1.0502 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8538 -1.7097 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 0.4424 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 -0.9349 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 1.8562 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 0.5811 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -1.7105 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -1.9271 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 0.7644 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 0.5429 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 -1.5873 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 -2.8849 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 -0.8147 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -0.6381 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 -1.8968 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 -2.9566 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 2.1287 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -2.7846 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6880 1.0448 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 -1.4075 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 2.4745 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 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
1-(1-hydroxynaphthalen-2-yl)-3-morpholin-4-ylpropane-1,3-dione
4.2 InChl
InChI=1S/C17H17NO4/c19-15(11-16(20)18-7-9-22-10-8-18)14-6-5-12-3-1-2-4-13(12)17(14)21/h1-6,21H,7-11H2
4.3 InChlKey
XLYNCLHLJSVBNW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(=O)CC(=O)C2=C(C3=CC=CC=C3C=C2)O
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
