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
-5.7574 0.2383 -0.7903 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 -0.6971 2.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0615 -0.2725 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5665 0.8946 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 -0.2542 1.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 0.4379 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 -1.0119 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -0.0195 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 -1.1024 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 1.2923 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 -0.8238 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 1.4773 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -0.4434 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -2.4310 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 2.3992 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 -0.6625 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 -0.8194 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -0.4145 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 -1.8976 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 2.7810 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 -0.8497 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 -0.6018 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 -3.4868 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 3.6925 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2889 -3.2191 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 3.8834 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 1.3717 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7344 0.5388 3.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 -0.3249 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -2.6756 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4925 2.2860 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 -0.2467 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 -1.7139 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 2.9569 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -1.0323 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -0.5750 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 -4.5119 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 4.5457 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 -4.0356 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 4.8885 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -1.4549 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2764 0.8565 -3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 2.2007 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2570 1.7494 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 0.9372 3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 1.2691 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 0.3528 4.5173 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 27 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 19 1 0 0 0 0
12 20 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 23 2 0 0 0 0
14 30 1 0 0 0 0
15 24 1 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 25 2 0 0 0 0
19 33 1 0 0 0 0
20 26 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 42 1 0 0 0 0
27 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-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
4.2 InChl
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
4.3 InChlKey
XCPGHVQEEXUHNC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42
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
