3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.4988 -1.1513 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -1.5101 -2.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9030 0.8877 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -1.4161 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -0.0290 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 2.1630 0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 4.0794 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 -3.6793 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 2.4927 0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0161 -1.8198 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 4.0509 -0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -2.7618 -0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6878 -3.2272 -0.6616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1334 -1.4607 -0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6424 -2.6942 0.4232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5585 -2.6038 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 -2.5706 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 0.2580 -0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0304 -2.8409 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2028 0.5013 -0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5011 1.9931 -0.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4983 2.6656 0.7027 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0630 2.3073 0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7240 -2.5080 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2170 -2.0775 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 2.8713 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -1.1026 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 0.2547 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 0.7683 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 1.0169 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 2.0439 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 2.2925 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 2.8060 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -3.5542 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 -4.3268 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -0.6597 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -3.4339 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 -2.4481 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 0.6346 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 -0.0444 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -3.2385 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 2.4905 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6990 2.3606 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 2.6985 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 -1.6399 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 -2.4037 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 -1.8501 -3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 2.4569 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 3.9632 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 0.4424 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8297 1.7155 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 4.3619 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 -3.5662 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 2.8565 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 0.1906 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0696 0.6564 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 2.4387 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 2.8768 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 4.4338 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 20 1 0 0 0 0
5 50 1 0 0 0 0
6 21 1 0 0 0 0
6 51 1 0 0 0 0
7 22 1 0 0 0 0
7 52 1 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
9 26 1 0 0 0 0
9 54 1 0 0 0 0
10 27 2 0 0 0 0
11 33 1 0 0 0 0
11 59 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 25 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C22H26O11/c23-8-11-7-14(31-20(29)10-1-3-12(25)4-2-10)13-5-6-30-21(16(11)13)33-22-19(28)18(27)17(26)15(9-24)32-22/h1-7,13-19,21-28H,8-9H2/t13-,14-,15+,16+,17+,18-,19+,21-,22-/m0/s1
4.3 InChlKey
JZWZFNOVWZEQMF-QNEOBFNMSA-N
4.4 Canonical SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)OC(=O)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
