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
-2.8928 -0.8603 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 0.0220 0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -4.2026 -1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 -3.5414 -0.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -1.7521 -2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -0.2302 2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 0.0106 -2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 4.1096 1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 0.4461 -4.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 -2.6916 2.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 -2.8695 -1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7957 -2.9267 -0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5912 -2.0056 -0.8854 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1047 -1.5206 0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0183 -0.6625 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0016 -1.5592 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 1.3889 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 0.4858 -0.9229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0261 2.1106 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 1.4246 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 1.1418 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 2.0607 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 1.5029 -2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 3.5040 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 0.1216 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 3.4540 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 0.6166 -3.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 4.1757 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 -0.3204 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -0.3815 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -1.2658 2.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 -1.3267 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3216 -1.7689 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 3.3099 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 -2.5091 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 -3.5502 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 -2.5363 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.9182 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 -0.0631 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5125 -2.0935 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9639 -2.0323 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -4.5448 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3814 -2.9882 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -1.2688 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -0.3820 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 1.8037 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 1.7785 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 -0.2782 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 1.4659 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 2.0782 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 4.0851 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 5.2612 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 0.0620 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4278 -0.0454 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 -1.6070 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7134 -1.7110 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 2.6639 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 2.7479 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 3.9944 2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8292 -2.9283 2.4256 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
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-OYPRRSCBSA-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)OC2CC3=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
