3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
1.9400 -0.4499 1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 -0.8453 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 0.8566 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -0.7720 -1.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 0.8172 -2.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 2.7392 0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 1.9236 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -0.4637 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 1.1829 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -3.5182 0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -1.7395 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 0.3754 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 0.4458 0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3475 0.5076 -0.7328 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8130 0.9010 -0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7403 -0.0249 -0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5608 1.4868 0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6483 0.4625 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0219 1.0454 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1873 -0.3951 -0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3152 -0.0717 1.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2101 -1.3093 0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3777 -0.0407 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 -2.7493 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -0.5217 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5084 0.1575 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 1.4509 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 1.2218 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 1.9478 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 -1.0381 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 1.6456 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3819 1.1263 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 0.4600 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 -0.7234 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -0.8221 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -1.2992 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 -1.0658 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 -0.0655 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 1.3691 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 -2.8196 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -3.1743 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1652 -0.9030 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -0.0963 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 3.4060 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 2.8025 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -0.3218 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 1.8967 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 -4.4310 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6181 0.9707 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5787 0.5592 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3153 -0.5635 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 20 1 0 0 0 0
8 46 1 0 0 0 0
9 21 1 0 0 0 0
9 47 1 0 0 0 0
10 24 1 0 0 0 0
10 48 1 0 0 0 0
11 25 2 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9+,10-,11+,12-,13?,14-/m1/s1
4.3 InChlKey
ACKXCNXSQYSCQN-UUHITYSKSA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1O)COC2C(C(C(C(O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)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
