3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
4.2872 -0.5636 -0.0314 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 3.1465 -1.0463 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -0.8882 -1.7921 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 2.0790 1.7421 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 -0.6902 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 -0.9871 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -0.1880 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 -1.7127 0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 1.0348 -0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6576 -0.5475 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 1.6576 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 3.0795 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 -1.4559 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 2.1444 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 -1.9409 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 -1.6528 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 2.5078 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1040 0.9967 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -2.6449 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -2.3569 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 0.5760 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 0.2124 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 1.7236 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 -2.8530 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 0.1351 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4419 -0.8116 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 1.0672 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 1.6804 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 1.3447 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 3.5421 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 3.6863 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 -1.7815 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -1.2703 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 3.4018 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 0.6985 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -3.0288 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 -2.5168 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 -3.3987 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6565 1.1607 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 0.0359 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7831 0.2052 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4764 -1.1057 -0.2774 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 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 26 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide
4.2 InChl
InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)
4.3 InChlKey
GTACSIONMHMRPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)N)F
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
