3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
2.2031 -3.6526 -0.1061 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 -1.3385 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 0.2698 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 2.1851 -1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -4.4330 0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 -4.2324 -0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 -0.0490 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 -2.1530 0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 1.3389 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -1.3181 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 0.2925 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 -0.9020 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -0.1240 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 -1.7089 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 0.6854 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 1.1296 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.6118 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 -0.5502 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -3.0884 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 1.4780 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 1.7780 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4664 2.3570 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 2.9965 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 3.5754 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 3.8950 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 0.9573 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 -2.6308 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 1.6090 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 -1.6345 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -1.0719 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 -2.5377 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 -3.9673 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -2.4620 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 2.2120 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 1.0884 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 2.1097 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 3.2438 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 4.2751 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 4.8433 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8677 1.7065 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
9 34 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 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
4. 国际命名与标识
4.1 IUPAC Name
N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide
4.2 InChl
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
4.3 InChlKey
ANMATWQYLIFGOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3
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
