3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-7.3069 -0.0985 0.0635 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 2.6735 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 -2.3812 0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -2.6544 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 -2.1732 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3453 0.6093 -0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6418 -1.1451 1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 -0.6654 -0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1472 -0.6941 -1.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 0.5156 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 0.6432 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 -0.7434 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 1.4447 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -1.5087 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 -1.1333 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 1.0915 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -0.2074 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 -1.0011 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 2.0024 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 -0.5403 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 -2.2675 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 -0.0712 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7253 1.6493 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9308 0.3822 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 -1.6741 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9914 -2.6039 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -0.4077 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4445 3.6905 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 -2.5462 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -2.0333 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2481 4.9750 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -3.9965 2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 -1.6878 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3524 1.1265 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3230 2.4376 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6273 0.7818 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 3.4040 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8731 1.7481 2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8438 3.0592 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 0.8082 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.4222 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3551 2.9996 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0885 -1.5218 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 -3.0488 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 0.9253 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5423 2.3645 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9079 0.1100 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 -3.5931 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 0.3258 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 3.3897 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 3.8502 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -2.2595 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 -1.9093 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 -3.1097 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 -1.5400 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 5.7781 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 4.8313 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1857 5.2869 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 -4.1590 3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -4.3012 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0197 -4.6484 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2053 -0.3384 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8733 2.7271 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 -0.2335 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5441 4.4245 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 1.4795 3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 3.8113 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 34 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 14 2 0 0 0 0
5 33 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 33 1 0 0 0 0
9 62 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 27 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 39 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(benzenesulfonyl)-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetamide
4.2 InChl
InChI=1S/C30H28N2O6S/c1-3-37-28-23-12-8-9-13-24(23)29(38-4-2)27-25(28)19-32(30(27)34)21-16-14-20(15-17-21)18-26(33)31-39(35,36)22-10-6-5-7-11-22/h5-17H,3-4,18-19H2,1-2H3,(H,31,33)
4.3 InChlKey
XREWXJVMYAXCJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=CC=C(C=C4)CC(=O)NS(=O)(=O)C5=CC=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
