3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-1.6829 -0.1012 1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4627 -1.8938 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 -3.6833 -0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -2.3302 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3506 1.8890 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 0.6485 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 3.1388 -0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 4.0343 -0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -1.8733 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 -0.1152 -0.0878 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3940 -1.6368 -0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7519 -0.3791 0.1832 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0296 0.2185 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1118 -2.2627 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8748 -1.8887 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5184 0.4870 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 0.6639 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 0.2097 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 1.0306 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 1.9498 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 -0.7762 -0.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0178 -1.1247 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 -1.4695 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3680 2.3229 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 2.7792 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 -1.0861 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -0.2632 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -2.1936 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9053 -0.5480 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -2.4783 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 3.9644 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 4.4230 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 -1.6555 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1221 0.3556 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6688 -2.1136 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 0.0769 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 1.3030 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -0.1543 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9772 -1.9994 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -2.4065 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6901 0.0941 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4011 0.2807 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2426 -1.4691 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 -3.9526 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -1.8893 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1582 2.2533 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 2.2703 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 -1.1064 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -1.1411 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -2.5569 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2094 0.5981 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 -2.8432 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 0.0908 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8122 -3.3410 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 4.5550 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 4.6484 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 3.3531 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 5.4460 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 3.8022 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 4.4522 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4255 -1.8776 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-7,8-dimethoxy-2-phenyl-5-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C24H28O9/c1-30-18-10-16(32-17-8-13(11-25)20(27)22(29)21(17)28)19-14(26)9-15(12-6-4-3-5-7-12)33-24(19)23(18)31-2/h3-7,10,13,15,17,20-22,25,27-29H,8-9,11H2,1-2H3/t13-,15-,17-,20-,21+,22+/m1/s1
4.3 InChlKey
MGCSHBHAUBVWRG-MQNSEHHWSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=O)C[C@@H](O2)C3=CC=CC=C3)C(=C1)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)OC
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
