3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.8602 -2.4529 -0.0573 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 -0.6794 1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 -0.3399 -0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 1.9178 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 -2.4548 -0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 1.3400 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -1.8199 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -2.2936 -0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -3.8413 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 -0.1664 -0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1378 1.1348 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5878 -1.1769 -0.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7597 0.7088 1.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3981 0.9923 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -1.2734 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 1.5141 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 1.3383 -1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 1.0773 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 2.0705 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -2.4760 2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 -2.9334 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 1.8451 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 2.6939 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 0.7867 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 2.4845 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 0.5772 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 1.4262 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -0.1635 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3354 1.6658 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 0.7924 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 -1.6199 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 -0.3078 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 2.5754 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 1.1462 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 2.3526 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3227 1.3012 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8497 0.6283 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 0.8115 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2398 0.3808 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 2.0928 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 -3.1406 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 1.7415 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 3.1397 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -2.6312 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 -3.4376 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 -1.8506 3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 -2.6888 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 -4.0167 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -2.5825 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 3.5203 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 0.1185 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 3.1449 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 -0.2478 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7938 1.2625 -1.9419 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 15 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 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
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6R,6aR)-4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
4.2 InChl
InChI=1S/C18H27O8P/c1-17(2)25-15-14(11-23-10-13-8-6-5-7-9-13)24-18(19,16(15)26-17)12-27(20,21-3)22-4/h5-9,14-16,19H,10-12H2,1-4H3/t14-,15-,16-,18+/m1/s1
4.3 InChlKey
UNCOORHTPDAADF-KONPQCLYSA-N
4.4 Canonical SMILES
CC1(OC2C(OC(C2O1)(CP(=O)(OC)OC)O)COCC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC1(O[C@@H]2[C@H](O[C@]([C@@H]2O1)(CP(=O)(OC)OC)O)COCC3=CC=CC=C3)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
