3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
0.1090 -1.8007 -0.1747 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -0.2721 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 -1.7700 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 -2.0212 0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -2.8302 -1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 2.1355 -0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6383 3.2423 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 2.4469 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 4.5994 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 0.7905 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2655 5.6941 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 2.6589 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 7.0502 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -1.5224 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 -2.0356 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -1.2711 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 -1.8507 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -1.5220 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 -2.2348 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 -1.0196 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -1.8648 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 -1.2704 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 -2.2489 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -1.0192 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -2.0639 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 2.0415 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 3.3511 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 2.9354 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 3.3297 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 1.6233 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 4.4930 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 4.9321 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 0.6174 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 0.7865 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 5.3951 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 5.7940 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 1.7846 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 3.5266 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 2.8413 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6476 7.3992 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 6.9973 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 7.7921 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 -1.2550 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 -1.6876 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -1.7167 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 -2.3790 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 -0.8219 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 -1.7194 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7383 -1.2697 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6003 -2.4037 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -0.8225 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1755 -2.0744 -0.7132 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 1 0 0 0 0
1 5 2 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl diphenyl phosphate
4.2 InChl
InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
4.3 InChlKey
CGSLYBDCEGBZCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
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
