3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
6.1099 -1.3020 -0.2002 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -2.6964 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0364 -0.6385 -1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 1.5623 -1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 0.3042 0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 1.8880 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 2.1313 0.6852 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6892 -1.1297 1.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 1.1267 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -0.3632 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 1.2279 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.2111 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 2.5906 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 1.7494 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -0.2251 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 0.9992 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 -0.9754 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 1.6500 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 1.4428 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 -0.6037 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 -1.1646 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 -1.9495 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 -2.5104 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6494 -2.9028 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4734 1.8642 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 1.4578 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 3.3617 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 3.0147 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 1.4978 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 -2.0336 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 2.8101 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -0.7696 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 2.8735 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7302 2.1472 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0968 0.1288 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 -0.8715 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 -2.2552 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 -3.2529 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 -3.9508 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5215 -0.5454 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 -1.9525 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-phenylacetamide
4.2 InChl
InChI=1S/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)19-16(21)11-18-15(20)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,19,21)(H2,17,22,23)
4.3 InChlKey
BENISJFFZHKEMM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)NCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N
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
