3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.5992 -0.1863 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 0.5282 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -4.1849 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9281 -2.7162 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.9432 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 0.5025 -2.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 0.0359 2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 4.4656 -1.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 -0.3422 4.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1583 -1.3832 -2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5985 -2.8695 -0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0316 -2.5301 -0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0467 -1.8516 0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1025 -1.0699 -1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2294 -0.4369 0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5265 -0.6304 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 1.6874 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 0.6946 1.0638 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0771 2.0683 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 1.2349 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -0.3407 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 2.4930 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 0.9037 2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 3.2548 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 -0.6184 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 0.1297 3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 3.6796 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2543 4.0605 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -1.6288 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 0.1347 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 -1.8859 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1333 -0.1225 -2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 -1.1327 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 -2.8597 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 -3.2066 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 -2.0495 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 -0.9425 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -0.3579 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0787 -0.3557 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 -1.4159 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 -4.7916 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 -3.6333 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -2.8616 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 1.5090 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7434 -1.2830 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 0.0001 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 0.7628 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 2.2215 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 1.1584 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 3.5717 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 4.9841 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -2.2229 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 0.9261 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1797 -2.6740 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 0.4717 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 4.0504 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 -0.7696 -3.2249 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 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 47 1 0 0 0 0
7 18 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 26 2 0 0 0 0
10 33 1 0 0 0 0
10 57 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 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 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 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 44 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 45 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(4-hydroxyphenyl)methyl]-3-[4-hydroxy-2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)32-17-8-13(26)5-6-14(17)15-9-19(27)31-16(15)7-11-1-3-12(25)4-2-11/h1-6,8-9,16,18,20-26,28-30H,7,10H2/t16-,18+,20-,21-,22-,23+/m1/s1
4.3 InChlKey
RQUBDJXLQFSULT-MLRJYTPASA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C[C@@H]2C(=CC(=O)O2)C3=C(C=C(C=C3)O)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)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
