3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-0.0424 -0.0724 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 0.3426 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 0.4903 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 -0.7407 1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 0.6129 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5060 1.4259 -0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 0.3382 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5990 0.1845 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6932 -0.1662 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -2.3844 -1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 -2.7387 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 3.1072 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 1.9507 2.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9797 2.3500 -2.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 3.3790 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6689 -0.8206 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 -2.5845 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3107 -0.5444 -2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8832 -2.7870 -0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7745 -1.2324 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -0.4720 -1.9139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 -0.8159 -0.9644 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2721 -2.2404 -0.7321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9420 0.7005 1.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3505 -2.3544 0.7769 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6362 1.4986 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6637 -0.9299 1.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0676 2.7227 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4342 2.0830 2.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7932 2.2264 -1.9153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4728 0.7561 -1.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7053 2.7866 0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1035 1.6424 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7233 -0.7419 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.5742 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 1.5033 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4387 0.1952 -0.8016 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9979 0.2776 1.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3899 -0.9898 1.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4977 -2.0119 0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0123 -0.9193 -1.6735 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9313 -1.1878 -0.5069 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9348 0.3669 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1260 -2.0967 -0.7264 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3757 -1.4269 0.6156 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4289 -1.2564 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -0.3142 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -2.9969 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -0.0991 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -3.0771 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 1.3739 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -0.7007 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7420 3.5847 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 2.6140 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 2.7714 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 0.1415 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 3.5591 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8303 1.8399 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 -1.3330 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -1.1321 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 0.7701 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 1.2926 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 2.3938 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 1.5047 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9397 1.1548 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3735 1.1782 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6676 -1.2735 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1898 -2.8291 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3969 -1.1301 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3831 -1.4653 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 0.6017 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 -0.5554 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9185 -2.7973 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9875 -2.0104 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -2.2667 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 -2.7552 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 3.3814 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4473 1.4620 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 1.9792 -3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7458 -2.2864 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0035 -0.8492 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 3.7790 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5853 -0.1258 3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3143 -3.2038 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2036 0.2343 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9638 -3.5028 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9320 -1.1308 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6829 -0.5352 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 31 1 0 0 0 0
3 24 1 0 0 0 0
3 33 1 0 0 0 0
4 27 1 0 0 0 0
4 35 1 0 0 0 0
5 31 1 0 0 0 0
5 34 1 0 0 0 0
6 33 1 0 0 0 0
6 43 1 0 0 0 0
7 36 1 0 0 0 0
7 38 1 0 0 0 0
8 38 1 0 0 0 0
8 42 1 0 0 0 0
9 37 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 75 1 0 0 0 0
11 25 1 0 0 0 0
11 76 1 0 0 0 0
12 28 1 0 0 0 0
12 77 1 0 0 0 0
13 29 1 0 0 0 0
13 78 1 0 0 0 0
14 30 1 0 0 0 0
14 79 1 0 0 0 0
15 32 1 0 0 0 0
15 82 1 0 0 0 0
16 39 1 0 0 0 0
16 83 1 0 0 0 0
17 40 1 0 0 0 0
17 84 1 0 0 0 0
18 41 1 0 0 0 0
18 85 1 0 0 0 0
19 44 1 0 0 0 0
19 86 1 0 0 0 0
20 45 1 0 0 0 0
20 87 1 0 0 0 0
21 46 1 0 0 0 0
21 88 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
24 35 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 36 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 41 1 0 0 0 0
37 43 1 0 0 0 0
37 65 1 0 0 0 0
38 39 1 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 44 1 0 0 0 0
41 69 1 0 0 0 0
42 46 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
44 45 1 0 0 0 0
44 73 1 0 0 0 0
45 74 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
4.2 InChl
InChI=1S/C25H42O21/c26-1-6-11(27)17(33)22(43-6)39-3-8-13(29)19(35)24(45-8)41-5-10-15(31)20(36)25(46-10)40-4-9-14(30)18(34)23(44-9)38-2-7-12(28)16(32)21(37)42-7/h6-37H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+/m0/s1
4.3 InChlKey
MONGGAYLDOOREZ-DTIDPZSESA-N
4.4 Canonical SMILES
C(C1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)OCC5C(C(C(O5)O)O)O)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@H]1[C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H](O2)OC[C@H]3[C@@H]([C@H]([C@@H](O3)OC[C@H]4[C@@H]([C@H]([C@@H](O4)OC[C@H]5[C@@H]([C@H]([C@@H](O5)O)O)O)O)O)O)O)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
