3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
1.3939 1.8961 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 0.0600 -1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 4.9222 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 4.0965 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 1.1586 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 2.6754 0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -2.7080 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 0.5726 -2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 3.8118 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 -0.0142 -2.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -3.9197 -0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 -3.4520 2.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 -1.2154 2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5582 0.8869 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 -1.1694 1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 3.9249 0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9106 3.1923 -0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4504 2.9495 0.4780 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7870 1.9587 -0.8944 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5805 1.1059 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0884 3.6364 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 -0.7549 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -1.8497 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -0.4112 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -1.3184 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 2.8807 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 -2.4243 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -2.2699 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 1.8092 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3294 -1.0798 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -3.3009 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 -3.1359 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -1.8015 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 -1.9577 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 -3.0662 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 1.8571 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 0.7974 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 -3.5333 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2591 -2.1989 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 -3.0647 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4976 -0.2106 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 0.8492 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -0.1847 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 4.4328 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 2.9203 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 2.5079 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 2.2594 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 0.6753 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 4.0724 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 4.4302 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 5.5288 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5534 4.3416 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 0.3685 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -4.1628 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 -3.5095 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -1.1347 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3669 -1.7783 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 2.6604 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 0.7498 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 -4.2078 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -1.8283 3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 0.5421 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 -4.6273 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3572 -3.0331 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 -1.0762 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6833 1.6716 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5544 -0.9874 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 51 1 0 0 0 0
4 17 1 0 0 0 0
4 52 1 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
9 26 2 0 0 0 0
10 30 1 0 0 0 0
10 62 1 0 0 0 0
11 35 1 0 0 0 0
11 63 1 0 0 0 0
12 40 1 0 0 0 0
12 64 1 0 0 0 0
13 41 1 0 0 0 0
13 65 1 0 0 0 0
14 42 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 30 2 0 0 0 0
26 29 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 36 2 0 0 0 0
29 37 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
31 54 1 0 0 0 0
32 38 1 0 0 0 0
32 55 1 0 0 0 0
33 39 2 0 0 0 0
33 56 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
36 42 1 0 0 0 0
36 58 1 0 0 0 0
37 41 2 0 0 0 0
37 59 1 0 0 0 0
38 40 2 0 0 0 0
38 60 1 0 0 0 0
39 40 1 0 0 0 0
39 61 1 0 0 0 0
41 43 1 0 0 0 0
42 43 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2/t18-,21-,23+,24-,28+/m1/s1
4.3 InChlKey
STMNAPXMGWBZSF-OAYLZIFXSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=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
