3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
4.3907 0.4242 -2.2845 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 3.8914 0.2384 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5918 -0.5173 0.3838 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 -2.7324 0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 4.3942 1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 3.0829 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 -3.9677 -1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 0.3604 -0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 3.0543 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -1.3596 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -3.1124 0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 -0.8740 0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 5.2236 -0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -3.1228 -0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 1.4937 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 2.7813 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -0.9186 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -1.9783 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -1.9825 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -0.7816 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -0.3092 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 -1.1626 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 -0.2175 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 -1.0712 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 -0.5985 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 1.3198 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 1.5856 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 3.6189 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 2.6852 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 0.5862 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 3.3468 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 5.0425 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 5.9287 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -0.0129 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -1.5316 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -3.1820 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 -1.3678 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -4.8223 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
7 14 1 0 0 0 0
7 38 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 17 2 0 0 0 0
11 18 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 19 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 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
4.2 InChl
InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
4.3 InChlKey
FBKMWOJEPMPVTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)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
