3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-3.7713 1.8136 -0.0298 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 1.2266 -1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 2.2290 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 2.3662 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 0.7972 -1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 1.9900 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 0.0547 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -0.6364 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 -0.6078 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9147 -2.0245 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2106 -2.7041 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 -1.9958 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 0.0608 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -0.5154 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 0.1948 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 0.8892 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 1.4504 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 -0.1556 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.7725 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 -4.1885 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 1.2441 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 1.5879 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 -1.5645 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2359 -0.1652 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4886 -1.9087 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9780 -1.2106 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -0.0871 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 -2.5826 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 -2.5142 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 2.4666 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 0.6222 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 0.7115 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2110 -0.6632 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 -0.6917 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 2.8617 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 1.3440 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -4.5253 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 -4.5375 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -4.6624 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5979 1.8074 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 2.4246 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 -2.1241 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 0.3669 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0670 -2.7223 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9384 -1.4790 1.0605 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 6 1 0 0 0 0
1 7 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 29 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 23 2 0 0 0 0
15 21 1 0 0 0 0
15 24 2 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-dimethylphenyl)sulfonyl-2-naphthalen-2-yloxyacetamide
4.2 InChl
InChI=1S/C20H19NO4S/c1-14-7-10-19(15(2)11-14)26(23,24)21-20(22)13-25-18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,21,22)
4.3 InChlKey
KCRXXSQZEZOCFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)S(=O)(=O)NC(=O)COC2=CC3=CC=CC=C3C=C2)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
