3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
6.5872 -0.2769 -0.1387 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -2.7150 1.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7775 -0.8966 0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 -0.9564 -1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 -0.8275 0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 3.2903 -0.7010 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 0.2403 1.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 -3.8354 1.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 0.6009 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 1.4281 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 1.2210 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 2.7621 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 1.0642 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -1.6239 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 1.9210 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 -1.5139 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 0.5251 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 3.5976 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 2.5407 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 1.4915 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 3.1869 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 -0.7404 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -2.3414 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 -1.6805 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -3.1155 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -3.1719 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -2.4545 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 2.4259 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 0.1433 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 0.6636 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 2.0120 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -0.2708 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -3.9928 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0842 1.2989 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 0.1192 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 1.0638 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 4.6117 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5558 3.0604 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 3.8884 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5666 -1.2595 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 -2.2930 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4615 -1.1327 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -2.4878 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 3.4812 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -0.6110 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 2.7476 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -1.3258 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2123 -3.9292 -2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 -5.0488 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -3.6412 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0606 0.8166 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -3.7795 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 -4.4003 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7918 1.1147 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2085 1.8205 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5701 1.8772 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 16 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 12 2 0 0 0 0
6 19 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
8 53 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
11 19 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 23 2 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
27 43 1 0 0 0 0
28 31 1 0 0 0 0
28 44 1 0 0 0 0
29 32 2 0 0 0 0
29 45 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[1-(3-amino-4-methylphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C26H22N4O3S/c1-16-3-10-21(14-23(16)27)30-25(31)12-7-19-15-28-24-11-6-18(13-22(24)26(19)30)17-4-8-20(9-5-17)29-34(2,32)33/h3-15,29H,27H2,1-2H3
4.3 InChlKey
RLXHAMNOGNRZLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CC=C(C=C5)NS(=O)(=O)C)N
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
