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
-1.3942 0.1214 2.7699 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -0.4784 0.9079 P 0 0 1 0 0 0 0 0 0 0 0 0
0.2506 -0.8449 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 -1.9486 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -2.1716 -0.6942 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8625 -2.6250 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 0.4926 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -1.8064 -0.3399 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.2760 0.9946 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5215 2.1836 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2471 -0.1431 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 3.3709 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 0.0349 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 -2.6412 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 -0.4184 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 1.3965 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 2.3129 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 0.4979 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3208 1.8635 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 -3.9638 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 3.7728 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 1.3425 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 2.5194 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 1.8694 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 0.2246 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 -0.9407 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -0.5747 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 0.2260 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 3.7049 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 3.1226 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 4.2093 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 -2.8286 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 -2.0456 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 1.7937 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 0.1873 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 2.5668 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -3.8026 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 -4.5693 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -4.5274 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 3.9629 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 4.1599 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 4.3366 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 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 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[ethoxy-(5-methyl-2-nitrophenoxy)phosphinothioyl]butan-2-amine
4.2 InChl
InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)
4.3 InChlKey
OEYOMNZEMCPTKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)NP(=S)(OCC)OC1=C(C=CC(=C1)C)[N+](=O)[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
