3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
2.0592 0.1734 -0.7491 P 0 0 1 0 0 0 0 0 0 0 0 0
0.4731 0.2855 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -1.3003 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 1.2321 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3212 -0.5315 0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -1.1042 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 0.0811 0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5584 -0.1902 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 1.1252 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -0.9626 2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 1.2822 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 1.0313 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -2.4296 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 -1.8915 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 2.5539 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 2.0604 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 -0.2935 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 3.5829 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 3.3362 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -1.9626 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -2.4227 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -3.6555 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 -0.8136 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 0.7911 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 1.6653 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 0.9403 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 1.7845 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 -1.1885 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -0.3914 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 -1.9136 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -2.5629 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5904 -2.2765 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 -2.4847 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 2.7898 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 1.9044 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 4.5770 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 4.1385 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 -1.3538 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6391 -1.5590 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 -2.9920 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 -2.4880 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -3.4262 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 -1.7664 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -3.8161 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 -3.5269 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -4.5471 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
3 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 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
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphoryl]oxybenzoate
4.2 InChl
InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)
4.3 InChlKey
DZUPKTNAUCDVTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(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
