3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
0.0048 2.7512 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8127 0.0610 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 2.3187 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 -0.1379 -2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 4.8135 1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 -2.6078 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3327 -0.3911 -0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 -0.4138 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 1.4605 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 -3.2684 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 4.9876 -2.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 -0.6926 3.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9488 -4.2026 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7335 -0.2348 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 1.8846 -0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2217 -1.0625 0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0375 2.5623 1.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8136 -1.2426 -1.3827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8757 4.0239 0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3399 -1.3558 -1.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2269 3.9605 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9342 -0.2113 -0.4917 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2334 -0.0126 0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2431 0.5064 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.9117 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 0.3594 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -0.6213 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -2.0413 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 -1.8899 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 5.1480 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 -1.0060 1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -3.0612 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 -1.5166 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 -2.7854 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -1.1800 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 -1.6895 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -0.3522 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8605 -1.3714 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 -0.0339 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4085 -0.5435 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.8314 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -1.9440 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 2.2478 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -2.1433 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 4.4312 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -1.3293 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 3.8822 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 0.7150 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 0.9760 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 5.2007 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 6.0856 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6831 -0.9421 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3803 -2.0381 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 2.5811 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 -0.3133 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 4.4549 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -3.3085 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7329 -0.4965 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 1.2103 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 -3.9692 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5052 -3.6315 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 5.7590 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -1.3288 3.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 -2.3323 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 0.0519 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4861 -1.7708 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 0.6115 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9406 0.3463 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 54 1 0 0 0 0
4 18 1 0 0 0 0
4 55 1 0 0 0 0
5 19 1 0 0 0 0
5 56 1 0 0 0 0
6 20 1 0 0 0 0
6 57 1 0 0 0 0
7 22 1 0 0 0 0
7 58 1 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 28 1 0 0 0 0
10 60 1 0 0 0 0
11 30 1 0 0 0 0
11 62 1 0 0 0 0
12 31 1 0 0 0 0
12 63 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 30 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 31 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 32 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 61 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13-,17+,18-,21+,22+,23-,25?,26?/m1/s1
4.3 InChlKey
TUIJPUWSXVFWSH-RLRXGGGNSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4[C@H]([C@@H]([C@H](O4)CO)O)O)O)C5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)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
