3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
2.5766 0.0398 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 -1.4313 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 2.2430 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 1.2631 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 3.1325 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 -2.5515 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 1.7367 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1086 -1.6140 1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4679 0.8532 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -3.4406 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9043 -0.5336 -0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1960 0.8984 -0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4445 -0.9022 -0.4563 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1483 1.8718 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7304 1.3590 -0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0988 -2.2844 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 1.9490 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2837 1.6964 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 1.9048 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 -2.1640 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 1.3553 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 1.3997 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 1.6080 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 1.0383 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 -2.4993 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 2.2964 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -2.7873 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 -2.5274 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 1.9924 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -3.1036 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -2.8438 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9597 3.1769 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 -3.1319 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1304 -0.6382 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2613 0.9600 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -0.9003 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 2.0511 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 1.3609 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 -2.3603 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -3.0565 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 -1.3563 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4538 1.2348 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 2.9952 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 2.1175 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 1.2031 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 1.5815 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 0.4936 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 0.3436 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 2.9733 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 2.8270 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 1.5331 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.7712 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 -2.2938 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 -3.3268 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -2.8587 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 3.6722 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7270 3.8731 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9948 2.8415 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 -3.4109 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
7 51 1 0 0 0 0
8 20 2 0 0 0 0
9 29 2 0 0 0 0
10 33 1 0 0 0 0
10 59 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C23H26O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,18-21,23,25-29H,2-3,11H2,1H3/t18-,19-,20+,21-,23-/m1/s1
4.3 InChlKey
SGIIZGFEDJBZCG-ZFVIQDPVSA-N
4.4 Canonical SMILES
CC(=O)CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)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
