3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-4.5576 0.0221 -0.3250 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 0.1352 0.7324 P 0 0 1 0 0 0 0 0 0 0 0 0
1.1679 1.2230 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 1.0669 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 -0.4682 2.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 -0.7376 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 1.2568 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 -0.9185 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -1.9004 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 0.3572 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -0.4561 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 0.9367 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 -2.2178 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -3.1596 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 -0.1655 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 1.4609 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 1.7514 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -1.6460 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 -1.0470 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 1.8775 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 2.6290 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 -1.4924 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -1.3493 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5973 -2.9413 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -2.6419 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 -1.3143 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -2.9485 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 -3.9103 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 -3.6098 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 -0.8035 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 2.1050 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 2.6107 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 -2.2699 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 -1.3476 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 -2.3073 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 -1.3032 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 -0.5169 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0247 -1.9528 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 1.2475 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 2.5872 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3881 3.2664 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1606 3.2533 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 1.9306 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
3 12 1 0 0 0 0
4 20 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[ethoxy-(3-methyl-4-methylsulfonylphenoxy)phosphoryl]propan-2-amine
4.2 InChl
InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)
4.3 InChlKey
LVNYJXIBJFXIRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)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
