3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.9848 -2.1528 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 -0.5750 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -3.2364 -1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 1.1497 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 -0.0460 1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -4.7590 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3089 2.4477 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -0.9990 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2368 -2.4875 -0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3713 -0.1758 0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2217 -2.9514 -0.1571 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0324 -0.7814 0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3509 -4.4043 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 0.8036 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 0.5729 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 1.1949 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 1.9548 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -0.1843 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 1.6505 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 1.0989 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2005 2.5858 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 0.4468 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9382 2.0147 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 1.4630 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2023 1.8319 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 1.9210 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2938 1.6165 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -0.8470 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 -2.6708 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 -0.0927 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -2.8647 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -0.7143 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 -4.5450 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -5.0830 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 -3.0891 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 1.0961 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 1.4465 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 1.0322 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -4.1462 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 2.5459 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 -1.2648 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 1.7245 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 0.7416 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2976 3.6650 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8102 -0.1990 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 2.3701 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2778 1.3894 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9252 2.2041 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1027 2.2711 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 1.1097 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7314 0.9151 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 10 1 0 0 0 0
4 36 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 39 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)-4-phenylmethoxyoxane-3,5-diol
4.2 InChl
InChI=1S/C20H24O7/c1-24-14-7-9-15(10-8-14)26-20-18(23)19(17(22)16(11-21)27-20)25-12-13-5-3-2-4-6-13/h2-10,16-23H,11-12H2,1H3/t16-,17-,18-,19+,20-/m1/s1
4.3 InChlKey
CZPFTCBIXZWFIZ-LTFPLMDUSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)OCC3=CC=CC=C3)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3)O
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
