3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-0.7128 0.4530 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 0.3462 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 0.1323 -1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 0.8017 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 -1.7388 1.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 3.3596 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -0.1391 -2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 1.9383 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 -0.6369 -2.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 -2.5836 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -2.7310 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 0.5395 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 3.1631 2.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2985 -2.1406 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 -3.4355 1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 0.9891 3.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 1.5470 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8045 2.0009 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4038 1.1489 -1.8310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3621 1.2542 0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3794 0.9930 -0.6625 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3969 -0.0448 -0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4897 0.6325 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7354 0.5155 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5174 -1.5303 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0528 -0.4134 -1.7106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3365 -1.7372 -1.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1638 -1.5044 0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8535 0.1577 0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5494 -0.3983 1.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1646 2.5063 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 -1.3347 0.7965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2381 -2.0697 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 -0.0403 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 2.3141 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 1.9461 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 1.5990 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 0.6352 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 1.9685 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 0.5156 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 1.5840 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 0.1659 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 -2.1317 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 -0.0421 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -2.2706 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1928 -1.2432 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 0.7374 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 -0.7131 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 2.2310 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 3.2043 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 -1.4979 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 -1.5420 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 -2.0008 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 3.8920 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -0.0077 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 0.3384 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5984 -0.9023 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 2.2783 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 0.2151 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -2.1293 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -2.9530 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7970 0.3007 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 3.9460 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 -2.9454 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 -3.7580 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 1.2032 3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 54 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 31 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 29 1 0 0 0 0
24 42 1 0 0 0 0
25 33 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
FYGDTMLNYKFZSV-PXXRMHSHSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)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](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)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
