3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
-3.8199 -2.3630 0.0481 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 -1.0763 -1.2090 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5506 2.0729 0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 3.1960 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -3.2503 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 -2.3810 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -0.4534 -0.0242 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8132 0.1459 -0.7778 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 -0.4859 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9243 0.9713 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.1704 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 0.2309 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4165 1.0241 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -2.6070 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 1.0887 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 0.8438 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 -0.7198 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 -0.4690 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 1.9061 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 0.3426 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 1.6555 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -2.7184 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 4.2166 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -0.0349 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 -1.5315 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 1.4506 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 1.4687 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -1.1704 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 -0.6235 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 1.2955 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 -0.1994 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9809 0.7811 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7544 0.3659 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 2.0459 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 -2.6955 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -3.1097 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -3.1720 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -0.6194 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 -1.3092 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2002 0.1701 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 2.4280 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 -3.7401 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 -2.0174 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 -2.6286 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 5.1768 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 4.2210 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 4.1563 1.1639 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 17 1 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]ethanamine oxide
4.2 InChl
InChI=1S/C15H24N2O5S/c1-5-17(19,6-2)10-9-16-15(18)13-11-12(23(4,20)21)7-8-14(13)22-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
4.3 InChlKey
HQQARYRCDMYLHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC[N+](CC)(CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC)[O-]
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
