3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 33 0 0 0 0 0 0 0999 V2000
-3.9739 -1.5568 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 0.8222 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 3.0530 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 1.3190 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -0.0424 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -1.0179 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.5267 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 0.8889 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -0.2893 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 1.8382 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 -1.3939 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 1.4120 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 1.9546 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -0.8488 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 0.5094 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 -2.3436 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 0.9836 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 -1.6280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -2.6415 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 -0.4916 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -2.4727 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 2.4789 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 3.0338 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 -3.1741 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0312 1.1750 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -1.8813 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 -3.6812 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5783 -0.5924 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5743 -0.5912 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaen-11-one
4.2 InChl
InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2
4.3 InChlKey
DONUVZIVKLIMJU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C3C(=C2)C4=CC=CC5=C4N(C3=O)C=C5
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
