3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-2.3302 0.0292 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -2.1431 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -0.2488 0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 -2.7287 -1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 -0.6039 1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 0.4238 1.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1847 2.5370 1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 3.4209 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 1.1520 -1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 -4.6637 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 3.5524 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 2.5560 -2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 -0.9606 0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1469 -1.9623 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1563 -0.2863 0.7877 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1860 0.5396 0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0065 -2.9025 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5450 1.9920 0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4830 2.0784 -0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9400 -1.3138 1.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6937 1.1622 -0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2317 -0.2582 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3813 -3.8348 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4055 -1.1745 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 -1.4941 1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 -0.7001 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 0.1735 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 1.4701 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8062 -0.3369 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 2.2774 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 0.4703 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 1.7776 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 -1.4935 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 -1.4191 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 0.4517 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 0.5258 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -3.5225 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6482 2.5924 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 1.8056 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 -1.9297 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3515 1.5716 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6982 -0.7060 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -3.2742 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -4.4741 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0410 -2.1614 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0758 -1.3070 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9822 -0.7782 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -3.2193 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 0.8318 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 1.9306 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 3.4303 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2765 0.7055 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 -2.1302 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4073 -2.1368 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 -4.0848 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2734 -1.3858 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 -0.0668 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 1.8572 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 -1.3542 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 0.0747 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 3.7238 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 3.4268 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 15 1 0 0 0 0
6 49 1 0 0 0 0
7 18 1 0 0 0 0
7 50 1 0 0 0 0
8 19 1 0 0 0 0
8 51 1 0 0 0 0
9 21 1 0 0 0 0
9 52 1 0 0 0 0
10 23 1 0 0 0 0
10 55 1 0 0 0 0
11 30 1 0 0 0 0
11 61 1 0 0 0 0
12 32 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1
4.3 InChlKey
DORPKYRPJIIARM-GYAWPQPFSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)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
