3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
2.1801 1.7929 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 -0.2578 -3.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 0.4390 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 1.7975 0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 -1.6275 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 4.4586 2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 5.1373 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 0.4078 1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 2.5002 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 -2.6837 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -0.2627 2.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 -1.8099 3.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 -5.5851 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 -1.1035 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 -0.7902 -2.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 1.8684 -2.2638 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5904 1.8122 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2751 2.6031 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 0.4346 -2.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1331 0.3848 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0885 -0.3472 -1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0778 2.9299 0.1943 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0472 2.6665 -3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 3.0025 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 4.1987 0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1610 4.0307 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6668 2.7375 1.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8070 1.5462 0.6662 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5121 -0.7179 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8831 -1.5623 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -0.9940 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 -2.1934 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 -1.3615 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 -2.9783 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -2.5428 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 -4.1196 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 -1.3268 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 -1.2040 -2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -3.6850 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -4.4719 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -1.1346 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 -1.0116 -2.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -0.9770 -2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 1.8153 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 2.3205 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 2.7840 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 3.5901 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 0.4497 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -0.1892 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -0.5289 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 2.7503 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 2.1944 -4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 3.6814 -3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1047 2.7443 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 3.1129 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 3.8676 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 5.0721 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 4.0222 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 2.8295 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 1.3454 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -0.2788 -3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4889 0.8621 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 -2.1039 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 3.6494 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 5.9447 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 2.3973 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -4.7341 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4274 -1.4563 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 -1.2246 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -3.9574 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -0.8895 -3.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.0343 3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -5.6773 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5861 -1.2283 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 -0.7009 -3.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 61 1 0 0 0 0
3 20 1 0 0 0 0
3 62 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 63 1 0 0 0 0
6 25 1 0 0 0 0
6 64 1 0 0 0 0
7 26 1 0 0 0 0
7 65 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 66 1 0 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
11 31 2 0 0 0 0
12 35 1 0 0 0 0
12 72 1 0 0 0 0
13 40 1 0 0 0 0
13 73 1 0 0 0 0
14 41 1 0 0 0 0
14 74 1 0 0 0 0
15 43 1 0 0 0 0
15 75 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 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 50 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 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 67 1 0 0 0 0
37 41 1 0 0 0 0
37 68 1 0 0 0 0
38 42 2 0 0 0 0
38 69 1 0 0 0 0
39 40 2 0 0 0 0
39 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 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-[[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O15/c1-9-4-16(20(34)23(37)19(9)33)40-8-17-21(35)24(38)25(39)28(42-17)43-27-22(36)18-14(32)6-11(29)7-15(18)41-26(27)10-2-3-12(30)13(31)5-10/h2-3,5-7,9,16-17,19-21,23-25,28-35,37-39H,4,8H2,1H3/t9-,16-,17-,19+,20+,21+,23-,24+,25-,28+/m1/s1
4.3 InChlKey
QUQUAFMXFHOTSS-FAVYZBHPSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@@H]([C@@H]([C@H]1O)O)O)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
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
