3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-1.3816 -2.8538 -0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 1.3777 0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 -1.0185 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 1.6684 -1.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4301 -3.1773 -0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 3.4309 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 -4.4967 1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 2.9999 2.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0349 -0.6525 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 3.7595 -1.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 -4.2725 1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 0.5991 3.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 2.5617 -0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 -1.9457 -1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -1.3678 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7794 -0.3780 0.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2496 -2.7050 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7124 3.2931 0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4838 -3.9179 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6869 2.3505 1.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4049 -1.9072 -1.3307 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8719 2.7425 -0.8915 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0895 -3.5116 0.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2503 1.9551 1.8137 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0054 -1.6361 -0.7787 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4913 2.2974 -0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2635 -4.7220 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 0.9236 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -0.1499 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 1.2043 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 -0.6152 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 2.0991 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 0.2832 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 1.6365 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.1839 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 0.8564 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 2.1183 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.5319 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3555 0.8012 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 -0.0438 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6939 0.4952 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9135 -0.3498 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4730 -0.0803 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -2.0683 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 4.2980 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 -4.6783 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 1.4580 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -2.4324 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 1.9235 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 -2.8280 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 2.8294 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -0.9690 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 3.1755 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -5.4057 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 -5.2627 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 0.0020 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 1.3087 3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -3.7334 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3910 2.5551 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2675 -3.8340 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 3.7856 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1423 -0.1973 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 4.5066 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 3.1591 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -5.0584 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -0.0665 3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 -2.1454 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 2.9595 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 1.2447 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1568 -0.2562 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1241 0.7064 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5100 -0.7969 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1655 -0.7689 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 22 1 0 0 0 0
10 63 1 0 0 0 0
11 27 1 0 0 0 0
11 65 1 0 0 0 0
12 28 1 0 0 0 0
12 66 1 0 0 0 0
13 34 1 0 0 0 0
13 37 1 0 0 0 0
14 31 1 0 0 0 0
14 67 1 0 0 0 0
15 35 2 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 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 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 68 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
41 71 1 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-6-14-18(32)21(35)23(37)26(41-14)40-13-5-12-16(17(31)11(8-39-12)9-1-3-10(30)4-2-9)20(34)25(13)43-27-24(38)22(36)19(33)15(7-29)42-27/h1-5,8,14-15,18-19,21-24,26-30,32-38H,6-7H2/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1
4.3 InChlKey
UZFVFMDEGBUPFO-ZZZQZPNGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=COC3=CC(=C(C(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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
