3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.6994 0.7178 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 2.5250 -0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 1.1629 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 1.1169 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 -0.8455 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 4.2456 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 3.6435 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 -0.9635 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 0.8544 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7772 0.7444 -0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 0.8209 0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2562 1.9359 -0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1815 0.1899 0.1449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2513 3.0590 0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3053 1.3819 0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6575 2.6763 -0.3982 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0464 1.2864 0.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2125 2.1379 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 2.2453 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 0.2658 -0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5822 -0.0084 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -2.0100 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 -2.6016 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 -2.4858 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9892 -3.6691 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -3.5533 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 -4.1451 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -5.2592 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 -5.4685 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 1.7752 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -0.2281 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 3.2808 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 1.5377 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 2.7342 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 1.3180 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 2.9420 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 2.0330 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 2.3591 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 3.1717 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 0.1103 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2279 -0.2741 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8201 -0.9249 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 1.5623 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -1.1148 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 4.0553 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 3.6042 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 0.8196 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 0.1905 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 -2.2342 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 -2.0520 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -4.1173 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -3.9112 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -5.9721 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -6.3333 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 -4.7956 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 43 1 0 0 0 0
5 13 1 0 0 0 0
5 44 1 0 0 0 0
6 14 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 46 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 17 1 0 0 0 0
9 47 1 0 0 0 0
10 21 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 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 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-ethenylphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H26O10/c1-2-10-3-5-11(6-4-10)28-17-15(23)14(22)13(21)12(29-17)7-26-18-16(24)19(25,8-20)9-27-18/h2-6,12-18,20-25H,1,7-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
4.3 InChlKey
MZXQTTKWTOGVGF-OTCFHACESA-N
4.4 Canonical SMILES
C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
4.5 lsomeric SMILES
C=CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)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
