3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-0.6781 -1.1393 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 -0.1354 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 -1.6308 -0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 2.1782 -0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 1.7743 -0.6061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9654 -0.0403 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -0.4558 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 1.2815 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 0.4975 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -2.5909 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 -0.9638 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 1.8234 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 -1.9407 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 -1.7878 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5572 0.0873 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 -2.1756 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 -1.5270 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 -1.7482 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 1.8225 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 2.3476 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9424 -1.2364 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -0.9207 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 -1.1421 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6885 -0.7284 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 2.3457 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 2.8708 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 2.8698 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5001 0.2645 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 -3.1300 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 -3.3279 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -1.4323 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 -2.5466 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3122 0.8062 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2945 -3.2056 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 -1.6705 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -2.0632 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 1.4164 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 2.3552 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9788 -1.5301 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -0.6224 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -0.9935 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 2.3430 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 3.2779 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 3.2752 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6974 -0.5958 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9008 1.0330 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 0.7172 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 9 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 14 2 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxyphenyl)methyl]-3-phenylcinnoline-4-carboxamide
4.2 InChl
InChI=1S/C23H19N3O2/c1-28-18-13-11-16(12-14-18)15-24-23(27)21-19-9-5-6-10-20(19)25-26-22(21)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,27)
4.3 InChlKey
YIIYAZYFUYCJRK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC(=O)C2=C(N=NC3=CC=CC=C32)C4=CC=CC=C4
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
