3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 0 0 0 0 0 0999 V2000
-2.6099 -2.8550 0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 3.0973 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7753 -1.4120 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 1.2749 0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 0.9525 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -0.9052 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -2.2955 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 0.1104 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -2.5152 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 -0.0773 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -0.3447 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 1.0254 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 -1.7244 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 -0.5598 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 0.7265 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -0.8615 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 1.9033 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 0.0058 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 1.3666 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 -0.7464 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 1.8275 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 0.3605 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 1.6461 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.4477 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 -3.0261 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -3.4638 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -2.5898 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 2.1848 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -1.9199 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 2.9635 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7181 -0.3882 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3849 2.0225 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8729 -1.7405 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 0.2205 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4087 2.5042 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 3.0445 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 10 2 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 14 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 23 2 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
19-hydroxy-3,13,21-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/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2
4.3 InChlKey
IBBYAIMGJMOBLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=NC3=C(C2=O)C=CC=C3O)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
