3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
2.0743 0.4723 -0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -0.5267 -0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.7540 -1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -1.6042 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 0.3031 1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3976 0.6427 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5403 -0.3865 -0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 -2.5118 -2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 2.8375 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 3.0113 -1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 -3.2668 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4172 -0.8898 2.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2934 -2.3243 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 0.2707 2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9863 2.4790 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7318 0.4061 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6775 0.6330 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 -0.9154 -1.4826 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2950 1.4314 0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6364 2.7373 0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1044 -2.3925 -1.6480 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5013 2.5871 -1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3340 1.0859 -1.5337 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2572 -2.8891 -0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7513 -1.6541 0.5121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2624 -0.6378 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 1.5586 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2070 -0.4840 0.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7152 0.3496 1.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2019 -1.0217 1.8478 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4873 -1.7163 0.5316 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8735 0.6959 1.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8962 -0.5775 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6891 -0.4694 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1442 1.6790 0.5826 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3585 0.7707 -0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4050 -0.4375 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 -0.2791 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 1.0195 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 -2.9459 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 3.6227 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 3.1613 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 0.7371 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 -3.7397 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 -1.6440 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -0.9603 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 -1.1788 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0113 2.3135 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 1.8534 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5941 -1.4475 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 1.1267 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4719 -1.5565 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2514 -2.4964 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 1.1144 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4360 -0.6676 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 -0.4993 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.4395 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0002 2.3313 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0619 1.2414 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8449 -1.3523 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8810 -0.2025 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -2.1489 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 2.8924 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 2.8580 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -3.5325 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -0.3981 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5035 -2.7247 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8994 -0.3852 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 3.0625 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 0.1297 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6443 0.6994 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
7 28 1 0 0 0 0
7 36 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 20 1 0 0 0 0
9 63 1 0 0 0 0
10 22 1 0 0 0 0
10 64 1 0 0 0 0
11 24 1 0 0 0 0
11 65 1 0 0 0 0
12 30 1 0 0 0 0
12 66 1 0 0 0 0
13 31 1 0 0 0 0
13 67 1 0 0 0 0
14 32 1 0 0 0 0
14 68 1 0 0 0 0
15 35 1 0 0 0 0
15 69 1 0 0 0 0
16 36 1 0 0 0 0
16 70 1 0 0 0 0
17 37 1 0 0 0 0
17 71 1 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 35 1 0 0 0 0
32 54 1 0 0 0 0
33 37 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 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)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m0/s1
4.3 InChlKey
SSTRHYGKXBFFON-OAKPEYCVSA-N
4.4 Canonical SMILES
C(C1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)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)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
