3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-5.2206 0.4719 -0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 0.2054 1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8352 -1.4127 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0051 0.8741 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6272 -1.7737 1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 2.6427 -1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 0.9450 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 1.5017 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0037 -0.5157 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 4.0639 -0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -0.9750 0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 3.6316 1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 2.8878 0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 -3.5215 1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 -5.0219 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4638 -1.2829 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3219 -0.3559 -1.6513 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6722 -0.7626 0.7572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8389 -0.0844 -1.9309 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2373 -0.4160 0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8033 1.7333 -0.7048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7683 0.8504 -1.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4753 3.1981 -1.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3316 1.2562 -1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6349 0.9055 -3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 3.5111 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 0.5815 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7070 0.6314 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 1.3491 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 0.0105 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -0.3758 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 1.9220 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 1.7292 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 -0.6208 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 2.3108 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -1.7723 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -2.1103 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -2.5256 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 -3.2016 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 -3.6169 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 -3.9550 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -2.9125 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1085 -2.2874 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8060 -0.8060 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1729 0.1032 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -1.0207 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 -1.3375 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8223 1.4905 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 0.9703 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 3.3787 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 0.6891 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 1.0460 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 0.5523 -3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0361 1.8940 -2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 3.4558 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 4.5398 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3155 -1.7358 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 1.3552 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1842 -2.5540 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 0.5515 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 -0.7238 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 -1.4252 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 4.9778 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 2.6640 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -1.5357 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 -2.2736 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 3.7845 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -4.1945 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -5.4206 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9807 -3.3321 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -3.1201 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1900 -1.8324 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 60 1 0 0 0 0
9 22 1 0 0 0 0
9 61 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 67 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 42 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 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 25 1 0 0 0 0
19 46 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 24 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 33 1 0 0 0 0
28 34 2 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 35 2 0 0 0 0
30 31 2 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 64 1 0 0 0 0
34 36 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 68 1 0 0 0 0
42 70 1 0 0 0 0
42 71 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-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)40-11-6-13(29)17-16(7-11)41-24(10-3-4-12(28)15(5-10)37-2)25(20(17)33)42-26-22(35)19(32)14(30)8-38-26/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3/t9-,14-,18+,19-,21+,22-,23-,26-,27+/m1/s1
4.3 InChlKey
UIXIEXAWTSBGCB-PLZSGXCYSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C5=CC(=C(C=C5)O)OC)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
