3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
1.3755 1.1243 0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 -0.4250 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 4.2450 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 4.6074 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 1.4868 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 1.3499 2.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 -0.8188 -2.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -3.7245 2.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -0.7082 -4.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0460 0.7347 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 3.1902 -0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9201 3.4853 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9568 1.8566 -1.1604 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5900 2.2784 1.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5409 0.7448 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3226 2.5062 2.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -1.5393 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 -1.1847 -1.2023 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6469 -2.1438 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -1.6020 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 0.0308 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -2.0705 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -1.4670 -2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 -3.2794 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 0.2185 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -3.2063 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 -0.9567 -3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -3.8108 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 0.9983 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.3876 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 1.1717 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 -0.2139 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7810 0.5657 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -3.0565 2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 3.2068 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 3.7533 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 1.9516 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 2.0639 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 0.5422 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 2.6578 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 3.3655 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 4.2448 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 4.3746 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 1.3964 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 -2.0323 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 0.9452 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 -0.0755 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 1.5081 3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 -1.5853 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -1.7009 -3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 -3.7678 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 -4.6961 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 1.4761 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 -0.9988 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 1.7801 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1552 -0.6917 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 -3.0976 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 -2.0324 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 -3.5987 3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 0.2461 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 12 1 0 0 0 0
4 43 1 0 0 0 0
5 13 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 48 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 34 1 0 0 0 0
9 27 2 0 0 0 0
10 33 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(4-hydroxyphenyl)methyl]-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C24H26O10/c1-31-14-6-7-15(16-10-20(27)32-17(16)8-12-2-4-13(26)5-3-12)18(9-14)33-24-23(30)22(29)21(28)19(11-25)34-24/h2-7,9-10,17,19,21-26,28-30H,8,11H2,1H3/t17-,19-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
IOVBNDMOPKKFCH-ZAUXWKBESA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=CC(=O)OC2CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)C2=CC(=O)O[C@@H]2CC3=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
