3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
1.1248 -4.4872 0.1322 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 2.8056 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 1.9681 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 2.2286 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1411 -1.4810 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 -1.4389 -1.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 -0.0291 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 0.7716 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 1.0283 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 0.6061 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 0.8385 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 0.9644 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -1.4433 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 0.8850 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 0.8552 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 0.9480 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 0.9183 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -2.1250 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 1.9928 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 0.7648 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -0.1264 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -2.1430 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9236 -3.5159 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 3.0331 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3803 -0.4708 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -3.5335 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -4.2193 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 4.4050 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 0.8744 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 0.8136 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 0.9826 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 0.9281 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2306 2.0192 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5957 1.9659 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1669 2.9355 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1827 -0.1029 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6044 0.7084 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 1.6759 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 0.3135 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4485 -1.6275 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -4.0814 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7406 -5.3062 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 4.5462 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 4.5706 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 5.1485 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 9 2 0 0 0 0
5 18 2 0 0 0 0
5 21 1 0 0 0 0
6 25 3 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
10 21 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 23 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(3-acetyl-8-bromopyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C22H17BrN4O/c1-13(28)27-19-11-25-18-9-8-16(23)10-17(18)20(19)21(26-27)14-4-6-15(7-5-14)22(2,3)12-24/h4-11H,1-3H3
4.3 InChlKey
RTUILLNUVFGQRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1C2=CN=C3C=CC(=CC3=C2C(=N1)C4=CC=C(C=C4)C(C)(C)C#N)Br
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
