3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
3.0449 -0.5967 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -0.1506 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 3.3607 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -6.1624 1.0673 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9600 0.6117 -0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 0.7728 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 -3.8231 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 -1.3904 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -2.9747 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 1.8061 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 1.0222 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 -1.1018 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 -1.8130 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.7601 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -2.6051 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -2.5522 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 3.1114 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 -4.1702 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -3.1242 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9400 2.3438 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 1.5598 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -2.5530 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 4.1604 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 2.6358 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -5.1473 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 3.9344 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 2.4136 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 2.2266 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 2.0042 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 2.9059 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 0.8825 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 2.6619 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7773 1.5109 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 -1.5330 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 -1.4369 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -2.9258 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 -2.8100 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -3.2669 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -4.7996 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -4.7316 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 -2.1482 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -3.7285 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -2.9593 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 2.6262 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 0.5663 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 -3.0587 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 -3.0177 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 -2.7253 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 5.1883 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 4.7900 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 3.8021 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 0.1400 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 3.3508 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8352 1.2746 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
3 20 1 0 0 0 0
4 25 3 0 0 0 0
5 31 1 0 0 0 0
5 33 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 20 2 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 3 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
4.2 InChl
InChI=1S/C28H21N5/c1-19-32-26-17-31-25-13-8-20(6-7-21-5-4-14-30-16-21)15-24(25)27(26)33(19)23-11-9-22(10-12-23)28(2,3)18-29/h4-5,8-17H,1-3H3
4.3 InChlKey
GVPAGJWVBUZHNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CN=C3C=CC(=CC3=C2N1C4=CC=C(C=C4)C(C)(C)C#N)C#CC5=CN=CC=C5
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
