3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.1535 -1.7675 -0.2270 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 1.9872 -2.0522 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 0.6939 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -2.9704 -0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 -1.5301 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 2.8663 0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 0.8361 1.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -1.6358 1.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 -1.3827 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 -1.5590 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -0.3952 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -0.3951 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 -1.4412 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 -2.6643 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -0.3362 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 0.9271 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -2.6053 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 -0.5397 -2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -0.3223 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 0.6774 -3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3228 1.4889 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 -0.3570 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 0.7609 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 1.8396 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5073 0.6917 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7181 1.8096 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 1.7749 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 3.5482 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.9708 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 -3.5879 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 0.5356 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 -3.4743 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -1.4818 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9103 -2.2808 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 0.8600 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0157 -1.1954 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 0.8045 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 2.6105 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 1.6350 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 2.2505 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5400 0.6647 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 2.6509 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7172 2.5910 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 3.2583 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 3.3238 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 4.6229 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 35 1 0 0 0 0
22 25 1 0 0 0 0
22 36 1 0 0 0 0
23 26 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3
4.3 InChlKey
NDFKBGWLUHKMFY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)NC2=CC=CC=C2)NS(=O)(=O)C3=C(SC=C3)C(=O)OC
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
