3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-4.8415 -0.3064 -0.0464 S 0 0 1 0 0 0 0 0 0 0 0 0
2.1075 0.0676 0.7878 P 0 0 1 0 0 0 0 0 0 0 0 0
0.9028 1.1249 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 1.0361 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 -0.5481 2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 -1.1995 1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 -0.9759 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 -1.9276 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 -2.2256 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -3.2028 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 0.8035 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 1.2746 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 0.1504 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 1.6021 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 -0.3188 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 -0.6463 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 1.8603 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 2.1550 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 2.6461 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 -1.3696 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 -1.4981 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 -1.4287 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -2.9259 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 -2.6695 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -1.3101 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 -3.0047 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 -3.9312 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9707 -3.6746 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 2.4747 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.9583 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -1.5308 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 1.2380 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 2.5478 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 3.0255 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 1.6115 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 2.5419 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 3.2946 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 3.2630 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 1.9699 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3273 -0.7799 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 -1.8008 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -2.1755 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 13 1 0 0 0 0
1 20 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 7 1 0 0 0 0
3 11 1 0 0 0 0
4 17 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[ethoxy-(3-methyl-4-methylsulfinylphenoxy)phosphoryl]propan-2-amine
4.2 InChl
InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
4.3 InChlKey
LUQMWGMGWJEGAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=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
