3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-1.5303 0.3640 -0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 0.1482 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 1.4822 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 3.9638 -1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 -0.9843 0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 3.7710 1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 1.2891 1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 2.0900 -0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 1.2278 2.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 -1.4753 1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 1.5565 -1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5665 2.7845 -0.3887 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9887 2.7427 0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2922 1.3880 0.8105 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2628 1.9008 0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3871 1.4438 -0.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2712 0.8578 1.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6298 -0.5256 0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8929 0.2356 -0.1112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7303 -0.8720 -0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1608 1.5164 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -2.1790 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -2.0926 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -3.3776 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -3.3415 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -3.7623 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -4.3219 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -5.8301 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 1.5601 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 2.8455 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 2.9809 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 1.2980 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 2.8619 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 2.1312 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 0.8198 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -0.5509 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 0.2253 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -0.9895 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3853 2.3922 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 0.6093 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 -2.1146 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0794 -3.0239 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 -2.3849 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 3.9196 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 3.5758 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 1.3664 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 2.7983 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 2.1116 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -1.4875 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 -1.9811 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -2.1365 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -3.5014 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 -4.2420 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -2.9407 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -3.7061 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 -3.8543 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 -4.0834 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -6.3265 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -6.2197 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -6.1128 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 13 1 0 0 0 0
6 45 1 0 0 0 0
7 14 1 0 0 0 0
7 46 1 0 0 0 0
8 15 1 0 0 0 0
8 47 1 0 0 0 0
9 17 1 0 0 0 0
9 48 1 0 0 0 0
10 18 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 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 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(Z)-hex-3-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O10/c1-3-4-5-6-7-25-17-16(24)14(22)12(20)10(28-17)8-26-18-15(23)13(21)11(19)9(2)27-18/h4-5,9-24H,3,6-8H2,1-2H3/b5-4-/t9-,10+,11-,12+,13+,14-,15+,16+,17+,18+/m0/s1
4.3 InChlKey
ZCNREQTVGGXJTO-GOSOAMMJSA-N
4.4 Canonical SMILES
CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)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
