3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 38 0 0 0 0 0 0 0999 V2000
0.0417 -2.9057 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -3.5003 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 3.5779 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -1.2426 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 2.8531 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 -0.4618 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 0.5064 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 0.0054 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 -1.7933 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 0.1299 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 1.8800 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 1.3896 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 -2.1515 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 2.3726 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -1.2219 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 -0.8547 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 1.1172 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 1.8810 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 -3.9711 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -0.3688 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 0.9974 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 2.4452 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7852 -0.6839 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 -1.5419 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 -1.9332 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 0.8637 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 2.9485 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8467 -4.5899 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 -4.5903 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 1.4406 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 3.2400 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9757 -0.1057 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4921 -1.5201 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 -0.1034 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 11 2 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 22 2 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
4.2 InChl
InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)15-14-9(4-5-19-16(14)17(11)20)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3
4.3 InChlKey
BHFUORVSBHCRKK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C3=NC=CC4=CC5=C(C2=C43)OCO5
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
