3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
3.7075 1.3696 -1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 0.7852 1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 -2.1200 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -0.3200 1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 1.0667 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 -0.6407 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 2.6378 1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8663 1.9414 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3221 -0.9112 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9001 -3.3712 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 0.9877 -1.2655 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3598 -0.0179 -1.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1944 0.8045 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3936 -0.0894 0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8002 -0.8850 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8495 0.1224 0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3297 1.5449 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 -0.9248 1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 -0.9587 2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 0.5059 0.5070 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5239 1.5747 0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9407 1.0098 0.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9377 -1.2661 -0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0693 -0.3060 -0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9770 -2.5397 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 -0.4833 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 1.7847 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 -1.0799 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -0.7488 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 0.8389 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 1.7659 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 2.4807 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 -1.4817 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 0.2369 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -2.5728 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -1.4921 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 0.2238 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 2.0037 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 0.8809 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -1.5551 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 -0.1057 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -2.3104 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 -3.0867 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 2.2779 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.0906 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 -1.1055 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 -4.1727 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 44 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 25 1 0 0 0 0
10 47 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
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+,12+,13+,14-,15+/m1/s1
4.3 InChlKey
UBAIOTDKPLIEDD-NTRJNKTHSA-N
4.4 Canonical SMILES
CC12C3C(OC=CC3(C(C1O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
