3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 73 0 1 0 0 0 0 0999 V2000
1.2732 -0.2583 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 3.1752 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 -0.8081 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 2.2495 1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -4.1987 -1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -2.5080 2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 -5.0014 1.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -6.2806 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -0.5291 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7732 0.7255 -0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.8005 -3.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4514 0.7717 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4166 2.8573 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 1.4439 0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1759 2.0551 0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8596 1.0196 -0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1125 -0.0502 0.6635 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9783 1.9593 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8556 3.3786 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 0.9765 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 2.2349 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 -2.2030 0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6518 -2.8883 1.2066 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8918 -2.7814 -1.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5556 -4.4087 1.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9801 0.1843 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 1.7354 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 1.2535 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 3.4786 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 -4.8689 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1146 -2.2092 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 0.1775 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 1.5518 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 1.7108 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 3.7551 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 0.9203 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 2.7690 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4507 -0.1480 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8526 1.5591 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 1.7510 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 1.1847 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 -0.3469 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 1.2704 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 4.1651 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 3.7399 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -2.4045 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 2.8203 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -2.5476 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -2.5702 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -4.7689 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 -0.4045 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 2.3513 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 0.2917 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 4.2432 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -4.6708 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -2.4484 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -1.1266 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1349 2.2946 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 4.7117 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 -2.7810 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -4.6978 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 -6.5868 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 -2.4236 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 -1.0511 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9689 0.3211 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3547 1.0486 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5714 1.6950 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 23 1 0 0 0 0
6 60 1 0 0 0 0
7 25 1 0 0 0 0
7 61 1 0 0 0 0
8 30 1 0 0 0 0
8 62 1 0 0 0 0
9 32 1 0 0 0 0
9 38 1 0 0 0 0
10 33 1 0 0 0 0
10 39 1 0 0 0 0
11 31 1 0 0 0 0
11 63 1 0 0 0 0
12 36 1 0 0 0 0
12 38 1 0 0 0 0
13 37 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 31 1 0 0 0 0
24 49 1 0 0 0 0
25 30 1 0 0 0 0
25 50 1 0 0 0 0
26 32 1 0 0 0 0
26 51 1 0 0 0 0
27 34 2 0 0 0 0
27 52 1 0 0 0 0
28 33 1 0 0 0 0
28 53 1 0 0 0 0
29 35 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 36 2 0 0 0 0
33 37 2 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S,6R)-5-[[(3S,3aR,4S,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-6a-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
4.2 InChl
InChI=1S/C26H28O13/c27-7-17-22(19(28)20(29)24(30)37-17)38-25-18-21(11-1-3-13-15(5-11)35-9-33-13)32-8-26(18,31)23(39-25)12-2-4-14-16(6-12)36-10-34-14/h1-6,17-25,27-31H,7-10H2/t17-,18+,19-,20-,21-,22-,23-,24-,25+,26-/m1/s1
4.3 InChlKey
OLWYIRWEJGBJFE-JNBNCJMSSA-N
4.4 Canonical SMILES
C1[C@]2([C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)[C@H](O[C@@H]2C5=CC6=C(C=C5)OCO6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O
4.5 lsomeric SMILES
-
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
