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
2.1599 -2.9349 0.3619 P 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 1.4283 -0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 2.8981 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -0.1191 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2204 2.2020 1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 1.0004 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -4.2059 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 -2.9961 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -2.8632 1.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 1.0327 -0.9177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4467 2.2324 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5499 2.5750 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 -0.1921 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 2.2647 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 3.7520 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 1.9165 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 -1.5094 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 1.2310 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 0.3553 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 0.1419 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -4.5752 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -3.1535 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 -1.0342 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 1.1197 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 -1.2326 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 0.9212 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7385 -0.2550 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 0.7720 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 2.9254 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 3.1183 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 1.4223 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 1.9845 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 3.5375 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 4.6632 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 3.9628 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -1.4626 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 -1.6362 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 1.8850 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 0.2785 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 0.9716 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 -0.6068 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 -3.7457 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 -4.8586 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 -5.4308 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -2.2360 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -3.9928 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 -3.3544 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -1.8022 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1694 2.0410 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9088 -2.1480 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3013 1.6827 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 -0.4093 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 2 0 0 0 0
5 16 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4S,5R)-5-(2-dimethoxyphosphorylacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethanone
4.2 InChl
InChI=1S/C18H25O8P/c1-18(2)25-16(14(19)11-24-10-13-8-6-5-7-9-13)17(26-18)15(20)12-27(21,22-3)23-4/h5-9,16-17H,10-12H2,1-4H3/t16-,17+/m1/s1
4.3 InChlKey
OPIWQZCHFPMETL-SJORKVTESA-N
4.4 Canonical SMILES
CC1(OC(C(O1)C(=O)CP(=O)(OC)OC)C(=O)COCC2=CC=CC=C2)C
4.5 lsomeric SMILES
CC1(O[C@@H]([C@@H](O1)C(=O)CP(=O)(OC)OC)C(=O)COCC2=CC=CC=C2)C
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
