3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
3.5535 1.6034 0.5749 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 -2.6843 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 3.0213 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 0.6222 1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 0.4864 -2.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -0.1922 -1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 -1.6126 -1.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 -0.3624 0.9947 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 -0.2551 1.8984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 -0.0912 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 1.2187 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -0.3611 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 -1.1980 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 0.6852 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 -1.9562 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 2.2584 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 1.9883 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 -2.5946 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 -1.7654 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 0.4290 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0879 0.1426 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 1.3395 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -0.1556 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 0.0761 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 -0.6426 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -1.3600 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9089 -2.7103 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 3.2897 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 2.8016 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 -1.9794 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1249 -3.5917 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -1.8182 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -2.3160 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -2.2949 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 1.8549 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 0.2842 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 1.7770 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 0.1853 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 -0.7514 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4789 -1.6130 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -0.6655 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7975 0.1367 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
9 24 1 0 0 0 0
9 39 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
4.3 InChlKey
BPPVUXSMLBXYGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
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
