3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
3.8982 -2.2062 0.4547 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 2.6650 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 2.3242 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 -0.0041 -1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 0.5524 -0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 -0.1391 0.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -3.0987 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9668 -3.0789 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 -1.7943 1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 1.8522 -0.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0910 1.2834 -0.9425 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1942 3.1564 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 0.8495 -0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4318 0.0909 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 4.5774 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 3.1226 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 1.5388 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 -0.8059 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 1.1412 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 0.0575 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 -3.6425 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3268 -2.6825 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -0.5318 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 -0.3612 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6502 -1.5394 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 -1.3690 1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9842 -1.9580 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 2.5220 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 1.0463 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3108 0.2165 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 4.9804 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 5.2431 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 4.5983 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 3.7429 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 3.4614 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 2.1038 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 2.2257 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 2.1002 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 -0.2014 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 -1.1683 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3322 -0.5583 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0959 1.8390 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 1.7141 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 -4.3902 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 -4.1249 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 -2.8552 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4204 -1.6696 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7356 -2.7231 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8865 -3.3705 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 -0.2158 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9517 0.0885 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1271 -1.9985 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6310 -1.6955 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7214 -2.7428 0.5710 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 18 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 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 14 2 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 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 30 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
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 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 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
2-dimethoxyphosphoryl-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
4.2 InChl
InChI=1S/C18H27O8P/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/h5-9,14,16-17,19H,10-12H2,1-4H3/t14-,16-,17+/m1/s1
4.3 InChlKey
ZCJBSRLDSKBYPZ-OIISXLGYSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)C(=O)CP(=O)(OC)OC)C(COCC2=CC=CC=C2)O)C
4.5 lsomeric SMILES
CC1(O[C@@H]([C@@H](O1)C(=O)CP(=O)(OC)OC)[C@@H](COCC2=CC=CC=C2)O)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
