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
-1.9490 0.4266 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 0.4786 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 1.8877 -1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 -1.7472 0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -2.0870 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 1.9070 2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 4.2983 1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 1.7348 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 1.4606 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3040 -0.2182 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 0.4179 1.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 -2.2279 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -2.3284 -2.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 4.1658 -2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -3.8863 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 -3.6963 1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 0.6078 0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3327 0.6801 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5834 1.8805 1.5642 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7035 3.1214 0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4410 -0.1577 -1.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3297 3.0806 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7481 -0.3416 1.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8962 0.3143 -1.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2253 0.0501 1.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8944 -0.4041 -0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6167 -0.2120 0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6013 -1.8837 -0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3593 -1.6756 -0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1032 -2.1853 -0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4422 -1.7340 0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1704 4.2630 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 -3.6816 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 -2.3079 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -0.2592 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -0.1234 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 1.9036 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 3.1500 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 0.1354 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 3.1037 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 -0.1473 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 -0.0606 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 -0.4140 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 0.2215 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 0.0527 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -2.5007 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -1.9804 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -1.6811 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 -2.2127 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 5.2173 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 4.2412 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 1.1255 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 -4.2293 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -4.0858 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 -2.1743 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 -1.8535 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 4.2861 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8843 1.9955 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 1.7041 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6108 -0.7773 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 0.1967 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -1.6866 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -3.1938 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 4.9244 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -4.8435 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 -4.0397 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 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 29 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 20 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 28 1 0 0 0 0
12 62 1 0 0 0 0
13 29 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 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 39 1 0 0 0 0
22 32 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 31 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 47 1 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17+,18+/m1/s1
4.3 InChlKey
UQBIAGWOJDEOMN-DSGIOEGKSA-N
4.4 Canonical SMILES
C([C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
