3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 35 0 0 0 0 0 0 0999 V2000
0.3197 -2.7388 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 -0.6298 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 2.6347 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 0.7152 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -0.8097 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 0.4718 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 1.2855 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 0.3830 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 -1.5447 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -1.0237 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 2.8346 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6471 -1.9736 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 0.5798 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 0.8454 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -1.9225 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 3.3595 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0381 -1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 -0.5781 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 -0.0567 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -1.4324 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 3.4789 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 -2.9628 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3301 1.5548 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 1.9105 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8938 -2.9962 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 4.4360 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6628 -2.7244 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -0.4936 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 0.3162 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -2.1236 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 8 2 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
4.2 InChl
InChI=1S/C18H10N2O/c21-18-14-7-2-1-6-12(14)16-17-13(9-10-19-16)11-5-3-4-8-15(11)20(17)18/h1-10H
4.3 InChlKey
VODSHQYSLMKQCD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=NC=CC4=C3N(C2=O)C5=CC=CC=C45
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
