3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.8927 -2.0206 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -2.8327 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -0.5882 1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -0.4704 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8824 2.4165 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 3.7126 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 3.9392 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 0.4425 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 1.7771 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 0.1221 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.7460 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 1.1176 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 2.4250 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7711 -1.8937 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 -1.1923 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 0.7121 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -2.5484 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 -1.5533 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 2.0130 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -0.6023 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -2.6048 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9445 -1.9868 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8339 -3.1302 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 -0.1271 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 -2.3243 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -2.1804 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 -1.9861 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 4.4902 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -2.3519 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -3.6327 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 1.4317 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 1.6833 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 2.8440 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 1.2100 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 -0.8097 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 -2.4116 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0969 -3.6864 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -2.1174 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -2.4244 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 -4.1911 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5596 -2.5656 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -2.9911 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 -0.4687 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 43 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)amino]ethoxy]ethanol
4.2 InChl
InChI=1S/C16H20N4O3/c1-10-14-15(17-5-7-23-8-6-21)12-9-11(22-2)3-4-13(12)18-16(14)20-19-10/h3-4,9,21H,5-8H2,1-2H3,(H2,17,18,19,20)
4.3 InChlKey
YWEGXZZAORIRQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C3C=C(C=CC3=NC2=NN1)OC)NCCOCCO
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
