3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-4.3032 0.3545 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 1.6160 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 -1.4040 2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3087 0.4422 2.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7382 0.9205 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 1.8897 1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 4.6824 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -0.5143 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 1.7316 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7578 3.0116 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -2.9298 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 -0.9683 -3.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -4.0726 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 0.4819 1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 -0.9468 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -0.6104 -0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3840 -0.3055 1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9017 -0.1061 1.3234 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3167 0.8706 0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7225 0.4888 -1.1328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4823 1.8844 -0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3337 -0.6070 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 2.6809 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2544 0.5915 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 3.9664 0.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6490 0.5800 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 3.6838 -0.6736 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6270 -1.7876 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -0.5875 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 2.8051 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3574 -0.7419 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -1.7720 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 -2.9999 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -1.6721 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -2.8694 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.4799 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 -0.5809 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -2.1968 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0250 -0.3988 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -2.0146 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7804 -1.1156 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -1.5956 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 0.5821 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4299 -1.0610 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 1.8757 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 1.3258 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 2.4926 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 2.9336 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 4.6114 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 4.6244 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 3.3466 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 2.4835 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4248 -0.5817 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2428 -1.6422 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -2.1999 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 1.2890 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9750 1.5570 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 1.2129 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 5.4902 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 1.6576 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 2.8530 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 -3.6775 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -3.7592 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1433 -1.7481 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 -0.0215 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 -2.8983 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 -2.5787 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9476 0.8868 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4841 -1.5239 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 55 1 0 0 0 0
4 18 1 0 0 0 0
4 56 1 0 0 0 0
5 19 1 0 0 0 0
5 57 1 0 0 0 0
6 23 1 0 0 0 0
6 58 1 0 0 0 0
7 25 1 0 0 0 0
7 59 1 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 28 1 0 0 0 0
11 62 1 0 0 0 0
12 31 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 31 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 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 41 2 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13-,17-,18+,21-,22-,23+,25-,26-/m0/s1
4.3 InChlKey
XBGYTZHKGMCEGE-YVDOHKSMSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]([C@@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)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
