3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
3.6637 0.5965 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 2.4609 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -1.6640 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 1.1266 -1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4697 1.5492 -2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 4.2169 -2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3202 -0.0148 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4224 -2.3561 2.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -4.6012 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 -0.3303 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 -1.5432 -2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -3.9784 -2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -4.7149 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 5.7887 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 0.7795 -0.9460 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1657 1.8638 -1.9166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1979 3.2322 -1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3767 1.1760 -0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8493 3.5167 -0.5593 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1763 -0.7352 0.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1966 -0.8459 1.2205 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6916 -2.2819 1.3922 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5209 -3.2631 1.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5672 -3.0125 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 4.8052 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 0.2246 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 0.5580 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 -1.1812 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -2.1162 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -1.6392 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 1.9284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 -2.5066 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 -3.4619 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -3.8510 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 -2.0045 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 -4.3273 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 2.3171 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 2.8376 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9103 -1.5156 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 3.6142 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 4.1348 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 4.5231 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4332 -0.2751 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6052 0.1451 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8514 0.8250 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.1377 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 1.8955 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 3.2671 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 0.4802 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 3.6275 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 -0.9156 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 -0.4829 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -2.5563 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 -3.1614 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0321 -3.2481 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 -3.6677 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 5.6717 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 4.9781 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 4.7389 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 2.1743 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 4.0929 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 0.8887 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1486 -1.7116 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -4.7357 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 -1.2799 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 -2.8148 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 -5.3765 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 1.6196 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 2.5489 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 -2.2747 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 3.9110 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 4.8332 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6684 -4.9275 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -5.6004 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 0.9330 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4138 0.5232 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0015 -0.6915 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.5963 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6541 1.7031 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 1.1186 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 6.2801 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 60 1 0 0 0 0
6 17 1 0 0 0 0
6 61 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 22 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
11 28 2 0 0 0 0
12 33 1 0 0 0 0
12 73 1 0 0 0 0
13 34 1 0 0 0 0
13 74 1 0 0 0 0
14 42 1 0 0 0 0
14 81 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
23 24 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 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 33 2 0 0 0 0
30 32 2 0 0 0 0
31 37 2 0 0 0 0
31 38 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 40 1 0 0 0 0
37 68 1 0 0 0 0
38 41 2 0 0 0 0
38 69 1 0 0 0 0
39 43 2 0 0 0 0
39 70 1 0 0 0 0
40 42 2 0 0 0 0
40 71 1 0 0 0 0
41 42 1 0 0 0 0
41 72 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13-,19+,21-,22-,24+,25+,29+,30-,31-/m0/s1
4.3 InChlKey
ASPIQZXMZNLGRL-NPFMWIEOSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)OC5C(C(C(CO5)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)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
