3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-3.6333 0.4425 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -2.2742 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3687 -1.9219 -0.8622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5887 -1.6525 -0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6935 0.8106 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 2.7531 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 3.1156 -0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -1.9162 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -5.3864 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -2.4104 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 1.4155 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 2.3444 2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 1.5774 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3637 -0.0063 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 -0.6505 -0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8176 -0.6069 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4790 0.7383 -0.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5690 1.9023 -0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3151 -3.1472 -1.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5027 -2.8322 -0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7072 -4.0513 -0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0311 -3.5591 1.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1527 1.7083 -0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2430 -3.1935 1.7939 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6735 -1.9373 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 -2.5379 3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 2.4609 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 2.0809 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 2.5436 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 1.7839 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 2.2469 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 1.8668 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 1.5451 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 1.1694 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 1.1381 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 0.8623 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 -0.3856 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 1.8184 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -0.6773 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5777 1.5267 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0331 0.2789 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2366 1.0170 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -0.5830 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 -0.7772 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 0.8049 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 2.0238 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -3.6086 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 -3.7626 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -4.0711 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -4.3281 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 1.7921 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -4.0986 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 -2.8190 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 -1.9974 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -2.3435 3.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -1.5660 3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -3.1771 3.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 -1.5183 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4689 0.7713 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1165 3.0286 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -2.1274 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8941 -5.9372 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -2.6763 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 2.0219 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 2.8395 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 0.8873 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 2.1299 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 -1.1466 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 2.7976 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 -1.6516 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2277 2.3151 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2558 0.6195 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0355 1.2616 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 1.9017 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 58 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 18 1 0 0 0 0
7 60 1 0 0 0 0
8 19 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 30 1 0 0 0 0
11 35 1 0 0 0 0
12 31 1 0 0 0 0
12 67 1 0 0 0 0
13 33 2 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 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
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 66 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 68 1 0 0 0 0
38 40 2 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 70 1 0 0 0 0
40 41 1 0 0 0 0
40 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O14/c1-11-20(30)23(33)25(35)27(40-11)39-10-18-22(32)24(34)26(36)28(42-18)41-14-7-16(29)19-17(8-14)38-9-15(21(19)31)12-3-5-13(37-2)6-4-12/h3-9,11,18,20,22-30,32-36H,10H2,1-2H3/t11-,18+,20+,22+,23-,24-,25+,26+,27-,28+/m1/s1
4.3 InChlKey
WWSNSDWQADMAJB-HLIMRAKFSA-N
4.4 Canonical 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=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)O)O)O)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
