3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
2.4859 0.4363 1.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 0.2156 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -0.6935 0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 1.4223 -1.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -2.9975 1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 0.8221 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -2.6921 -0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 -2.2108 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 0.4946 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 3.4878 0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -1.0537 -0.0605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0868 -0.1374 -0.0350 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7068 -0.3392 -1.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6571 1.0577 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1801 -0.1294 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 0.8181 -0.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2813 -0.4926 0.9898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5959 1.8586 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -2.5482 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 1.9362 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -0.3808 -0.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2859 -1.5483 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6764 -1.2313 -0.4435 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0862 1.2055 -0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1589 0.1403 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4981 2.5596 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -0.9567 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 0.7927 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 -0.9708 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -1.2194 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 2.4127 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 2.5849 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -3.0350 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 -2.8765 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 2.7230 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 2.4257 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 1.3769 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 2.3383 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -0.2459 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -3.9652 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -1.8058 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 -1.2943 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 1.3353 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 0.0929 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -2.4798 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 2.4998 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4168 2.9288 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 -2.1916 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 0.5528 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 4.3395 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 22 1 0 0 0 0
7 45 1 0 0 0 0
8 23 1 0 0 0 0
8 48 1 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7-,8-,9+,10-,11+,12-,13+,14+,15-,16+/m1/s1
4.3 InChlKey
LTXNSYGCFNCQRW-DKCIEBLWSA-N
4.4 Canonical SMILES
CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
