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
-0.2087 -1.5213 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -1.2259 -0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5439 -2.0653 0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 -3.9601 -2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -5.1669 -1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.3818 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 -2.7925 -1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 0.6409 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 1.4298 2.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 -1.0985 3.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 2.6625 0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 0.7970 -2.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 2.7024 -2.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 6.2057 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -1.1506 3.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6604 -0.3697 2.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -2.6426 -0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0652 -3.9453 -1.2254 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5813 -4.0339 -1.0478 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2697 -2.7720 -1.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1354 0.3311 0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7469 -0.9973 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0670 0.2368 1.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8666 -0.9625 2.2778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6177 -1.5184 -0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9510 -2.4545 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -2.2361 1.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3099 -3.4335 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 0.7956 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 1.4607 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 1.3577 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 2.6263 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 0.9795 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 3.2147 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 3.2357 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 4.4191 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 0.1320 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 1.3708 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 4.4400 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 5.0307 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.3236 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7404 0.9153 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 0.0681 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -2.6185 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 -4.8197 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8197 -4.1783 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -2.7486 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4909 1.1463 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -0.9427 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0211 0.1540 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9391 -0.7699 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -1.4817 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -3.2987 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -2.4094 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -2.4928 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3626 -3.2370 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -4.3109 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 -3.6884 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 -3.1189 -3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 -5.1746 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0451 -1.9615 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0274 -0.1379 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 1.3226 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 -1.7512 4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 4.8757 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -0.1707 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 2.0309 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 4.9208 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 1.2282 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 1.8622 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 6.4699 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -1.3663 3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 0.0028 2.3685 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 34 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 40 1 0 0 0 0
14 71 1 0 0 0 0
15 41 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 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 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 2 0 0 0 0
39 68 1 0 0 0 0
41 43 2 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
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,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/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1
4.3 InChlKey
IKGXIBQEEMLURG-IEBISRBZSA-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)O)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=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山楂花 |
Chinese Hawthorn Flower |
Crataegus pinnatifida |
7. 相关靶点
8. 相关疾病
