3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
4.8861 -2.8273 0.3452 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 3.7432 0.4920 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 1.0853 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 2.3943 -1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 1.1556 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 2.4557 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -3.8303 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1640 0.9234 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 2.9482 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 2.0900 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 -1.0381 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.9034 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.1747 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 0.3902 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 2.3255 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -0.2147 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 -1.2929 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -1.3129 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 -1.8222 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -1.6607 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 -3.1976 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 -3.0433 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 3.7252 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 2.3347 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 1.7497 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -0.1801 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 -0.2131 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -2.1410 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1947 -1.3846 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 -1.1045 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -3.8475 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -3.5710 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-bromophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
4.2 InChl
InChI=1S/C15H10BrN3O2S/c16-12-3-1-10(2-4-12)13(20)9-22-15-19-18-14(21-15)11-5-7-17-8-6-11/h1-8H,9H2
4.3 InChlKey
RZRDLDDOZNGXJT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)CSC2=NN=C(O2)C3=CC=NC=C3)Br
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
