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
-2.6367 -0.9602 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 -2.3827 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 0.8868 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 0.3466 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9161 -2.5461 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3864 -0.9411 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0722 1.3472 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 0.7688 3.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 3.2433 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -0.4369 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3123 0.5400 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 -0.7889 1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1539 -1.0931 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3786 -1.0842 0.1685 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6605 0.2464 -0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0950 0.6791 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 1.2368 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 -0.5372 -0.0675 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0998 -2.1746 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 -1.1259 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1601 -0.5994 -0.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1042 0.9224 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7142 1.3772 -0.9941 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0255 1.3696 2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 -2.7403 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.8980 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 -0.0284 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 0.1224 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2402 -0.2096 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 0.5949 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5956 -0.0693 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 0.7353 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9893 0.4032 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -1.3798 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 -1.4369 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 -0.3457 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 0.4205 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 2.2805 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -0.9135 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 -0.9103 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -2.5572 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -1.0776 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 1.3867 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 1.0016 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 1.3201 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 2.4267 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1075 -3.5838 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 3.3192 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 3.3426 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 -2.7591 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3802 -0.5444 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8411 0.9516 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 1.2497 4.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2371 4.2142 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -0.5796 -2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.8646 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3403 -0.3296 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3220 1.1043 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4022 0.8782 1.2084 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,5S,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-QNAXTHAFSA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C=C2CO)OC(=O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric 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
4.6 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
