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
0.5022 -1.5565 1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -1.4523 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2396 -2.4414 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 -5.1418 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 -5.0386 1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -0.2798 1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 -2.6180 1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3294 0.2092 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 0.9615 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 -1.6097 -3.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 2.6018 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 0.8423 2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 2.6408 2.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 4.8714 1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 5.9668 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7509 -0.2923 -3.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -2.7311 0.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4969 -3.9779 1.3285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0171 -3.9961 1.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6336 -2.6608 1.5848 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9894 -0.0298 -0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5007 -1.3067 0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9515 -0.1744 -1.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6842 -1.4395 -2.1497 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8992 -1.4844 0.9419 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6052 -2.6308 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1577 -2.6561 -1.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9582 -3.9189 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 0.8343 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 1.4615 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.3708 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 2.5732 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 3.1281 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 1.0023 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 3.1539 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 4.2698 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2806 0.0816 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7015 1.4877 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 4.2955 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1160 4.8526 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -0.3532 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8163 1.0529 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 0.1323 -2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 -2.7374 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -4.0145 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -4.2472 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 -2.5669 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 0.8367 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -1.2277 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 -0.2018 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 -1.3144 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -1.5009 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 -3.5186 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 -2.5658 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1151 -2.8557 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -4.2056 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0157 -3.7816 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 -4.7542 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -5.1137 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 -5.8695 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 -2.6878 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -0.6084 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4690 1.0287 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 -2.3142 -3.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 4.7052 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 -0.2988 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8363 2.2056 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 -1.0690 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 1.4387 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 3.1915 3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 5.8082 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 6.0440 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5440 0.1449 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 59 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 23 1 0 0 0 0
9 63 1 0 0 0 0
10 24 1 0 0 0 0
10 64 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 70 1 0 0 0 0
14 39 1 0 0 0 0
14 71 1 0 0 0 0
15 40 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 27 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
26 54 1 0 0 0 0
27 28 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
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
36 40 2 0 0 0 0
36 65 1 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 42 2 0 0 0 0
38 67 1 0 0 0 0
39 40 1 0 0 0 0
41 43 2 0 0 0 0
41 68 1 0 0 0 0
42 43 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13+,15-,17+,20+,21-,22+,23+,26+,27-/m0/s1
4.3 InChlKey
QYRJNVCANQPMCH-QGAVNTNWSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O)O)C5=CC=C(C=C5)O)O)O)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
