3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
2.9036 0.5652 -0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -0.6232 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 -0.1253 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 0.1964 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -0.6624 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7673 2.6613 -0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2846 0.7656 0.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6054 -0.9534 -1.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8321 0.9927 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 -0.7808 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 1.0668 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 1.0869 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 -2.3899 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 0.7262 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 2.4393 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 2.0941 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 2.9567 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 0.3371 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -1.5033 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 2.5897 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 1.7391 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 -1.8014 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -2.5079 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -3.1384 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 -3.8331 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6623 -4.1456 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 2.2475 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 1.4331 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.2888 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 0.4293 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 2.0546 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -0.9421 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 -1.5298 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 -1.2508 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 0.4491 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1388 2.1294 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 0.9448 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 -3.1070 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -2.5150 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -2.6538 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 3.1120 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 4.0305 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 3.6624 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -2.2901 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -3.3887 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 -4.6320 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -5.1829 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
5 18 2 0 0 0 0
5 22 1 0 0 0 0
6 27 3 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
4.2 InChl
InChI=1S/C21H20N6/c1-13-11-26(12-14(2)23-13)19-8-7-15-9-16(10-22)21-24-17-5-3-4-6-18(17)27(21)20(15)25-19/h3-9,13-14,23H,11-12H2,1-2H3/t13-,14+
4.3 InChlKey
HFQPEPQECNSOFF-OKILXGFUSA-N
4.4 Canonical SMILES
CC1CN(CC(N1)C)C2=NC3=C(C=C2)C=C(C4=NC5=CC=CC=C5N34)C#N
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=NC3=C(C=C2)C=C(C4=NC5=CC=CC=C5N34)C#N
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
