3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-0.0118 -0.6708 -1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -2.9977 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -3.2568 1.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 -3.6876 -3.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -1.8398 -3.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 1.5823 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 0.9212 -4.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 -5.4017 2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 -3.7112 3.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -1.3763 3.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 1.9449 0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 1.3945 -2.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 1.3736 -2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 -0.1481 2.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 4.5946 1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9337 1.9210 2.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 2.3386 2.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -1.9501 -2.6314 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3338 -2.4516 -2.9439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0946 -1.4352 -3.7955 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0017 -0.0316 -3.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2756 -4.3474 1.4961 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7292 -3.8685 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6696 -3.2076 2.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5689 -2.5313 3.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5587 0.3273 -2.8420 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8158 -2.8929 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 -2.1321 1.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8524 -1.5858 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 1.6844 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 1.8709 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 1.5634 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 1.6557 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 1.9934 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 1.8422 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 1.5569 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 1.9315 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 3.2477 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 0.8552 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2777 1.6466 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9485 1.8336 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 0.9712 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 3.3638 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 2.2255 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.8219 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 5.7060 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6724 -1.8674 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 -2.6396 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 -1.4443 -4.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 0.0524 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 -4.7573 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 -4.7481 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 -2.4685 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -3.2035 3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 0.4364 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 -3.8809 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -2.4818 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0922 -1.3476 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3667 -2.3407 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 -1.3300 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -0.6946 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -3.5332 -4.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 -1.8205 -2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 0.8606 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -6.1295 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -4.1383 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 -0.7535 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 2.0763 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 4.0975 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 -0.1261 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3196 1.5698 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 1.3239 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7961 1.8322 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 3.2784 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 -0.1641 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9101 -1.6896 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 -1.1708 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 5.6388 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 5.8410 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 6.6023 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 62 1 0 0 0 0
5 20 1 0 0 0 0
5 63 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 21 1 0 0 0 0
7 64 1 0 0 0 0
8 22 1 0 0 0 0
8 65 1 0 0 0 0
9 24 1 0 0 0 0
9 66 1 0 0 0 0
10 25 1 0 0 0 0
10 67 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
12 32 2 0 0 0 0
13 36 1 0 0 0 0
13 72 1 0 0 0 0
14 42 1 0 0 0 0
14 45 1 0 0 0 0
15 43 1 0 0 0 0
15 46 1 0 0 0 0
16 41 1 0 0 0 0
16 73 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 68 1 0 0 0 0
38 43 1 0 0 0 0
38 69 1 0 0 0 0
39 42 2 0 0 0 0
39 70 1 0 0 0 0
40 41 2 0 0 0 0
40 71 1 0 0 0 0
42 44 1 0 0 0 0
43 44 2 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
46 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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/C29H34O17/c1-9-18(32)22(36)24(38)28(43-9)42-8-16-20(34)23(37)25(39)29(45-16)46-27-21(35)17-12(31)6-11(30)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3/t9-,16+,18-,20+,22+,23-,24+,25+,28+,29-/m0/s1
4.3 InChlKey
BWDMLCWSGGUHGK-MWLOISQDSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)OC)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=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)OC)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
