3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
6.3909 0.8838 0.7487 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 -2.8207 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 0.8373 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 1.7214 1.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 -3.4738 1.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 -0.6874 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 3.4956 0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -3.3687 -0.4958 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4869 1.1821 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 0.7487 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 1.7219 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 1.2103 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 3.0873 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -1.2158 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 1.4572 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 2.4630 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 -1.5911 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6660 0.2985 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 2.5713 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 4.0756 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 3.7765 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 2.1355 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -2.0357 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 -1.0119 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 -0.9094 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 -2.5492 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -2.2426 -2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 -1.4228 -2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 0.9009 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 3.0545 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 1.5045 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 0.5854 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 2.7391 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -2.7784 -3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 -3.7700 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 -0.7875 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -4.6492 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -5.1362 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 0.4503 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6021 0.7021 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8569 2.9802 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 5.1204 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 4.6003 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 -2.2251 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1818 -1.6979 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 -0.2775 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -1.1745 -3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 0.1724 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 4.0165 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -0.3772 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 3.4682 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 -2.4319 -3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.8732 -3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 -2.4424 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -3.7123 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 0.5523 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4523 -1.1337 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 -0.8058 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 -1.4147 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 -4.8904 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 -5.7744 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 -4.9211 3.0796 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 9 1 0 0 0 0
1 36 1 0 0 0 0
2 17 2 0 0 0 0
5 35 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 13 2 0 0 0 0
7 19 1 0 0 0 0
8 26 1 0 0 0 0
8 35 1 0 0 0 0
8 55 1 0 0 0 0
9 31 1 0 0 0 0
9 56 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
13 20 1 0 0 0 0
14 23 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 24 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 33 2 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 37 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 38 2 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C29H24N4O4S/c1-4-27(34)31-26-16-23(12-5-18(26)2)33-28(35)14-9-21-17-30-25-13-8-20(15-24(25)29(21)33)19-6-10-22(11-7-19)32-38(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34)
4.3 InChlKey
SFMJNHNUOVADRW-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)NC(=O)C=C
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
