3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 39 0 0 0 0 0 0 0999 V2000
2.8490 2.5576 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 1.2074 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -1.3207 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 -0.6771 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 0.8669 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 2.2344 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -0.1812 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 2.3655 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 -0.0941 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 0.3534 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 -1.0223 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 -1.1798 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 1.4471 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 -1.0208 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 0.2557 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 0.9153 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 -1.8616 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6063 0.0858 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 -1.2807 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -2.1262 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 0.3767 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 -1.9012 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 2.4007 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 2.9969 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 3.2836 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1024 2.4654 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3703 -2.2467 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 -2.1893 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 1.9790 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -2.9260 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 0.5145 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3490 -1.9061 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 -3.1390 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.3415 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 -2.7308 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 21 2 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 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
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
4.2 InChl
InChI=1S/C18H13N3O/c22-18-14-10-19-7-5-11(14)9-16-17-13(6-8-21(16)18)12-3-1-2-4-15(12)20-17/h1-5,7,9-10,20H,6,8H2
4.3 InChlKey
BGFQUYBVDVRJSP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4
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
