3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
3.6772 0.7258 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 2.4366 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 -1.5607 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 0.9982 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 1.6927 -2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2471 4.2857 -2.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.3090 0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 -1.9805 2.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -4.3431 1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 -0.6713 0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -1.6618 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 -4.1629 -2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 -5.1836 0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9396 5.4528 1.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 0.8235 -0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1070 1.9224 -1.9392 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0378 3.3005 -1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3581 1.1371 -0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6673 3.5003 -0.6182 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2756 -0.5692 0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2990 -0.5865 1.2557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8864 -1.9828 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7821 -3.0370 1.5283 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8159 -2.8763 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 4.8008 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 0.0276 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 0.2855 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -1.3669 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -2.3756 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 -1.9727 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 1.6395 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 -2.9108 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -3.7173 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 -4.2514 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 -2.4885 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 -4.6535 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 1.8891 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 2.6715 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 3.1705 2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 3.9529 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 -2.0982 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 4.2024 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3219 -0.9018 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8317 0.2475 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5168 -0.5803 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 6.4608 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.1108 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 1.9011 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 3.4038 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 0.4448 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 3.5427 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 -0.7418 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8422 -0.2218 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6084 -2.2288 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2461 -2.9465 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 -3.1038 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -3.5832 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 5.6725 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 4.9054 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 4.8052 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 0.8152 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 4.2227 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7685 0.0200 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 -1.7851 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 -4.9811 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 -3.3179 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 -1.7315 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -5.6979 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 1.0964 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 2.4952 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 3.3591 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 4.7073 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 -2.8970 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 -3.4306 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 -6.0547 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 1.0716 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6480 0.6119 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 0.0382 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3613 -0.2736 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2818 0.2314 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8343 -1.4458 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 7.3909 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 6.2318 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 6.6425 0.0994 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 61 1 0 0 0 0
6 17 1 0 0 0 0
6 62 1 0 0 0 0
7 21 1 0 0 0 0
7 63 1 0 0 0 0
8 22 1 0 0 0 0
8 64 1 0 0 0 0
9 23 1 0 0 0 0
9 65 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 74 1 0 0 0 0
13 34 1 0 0 0 0
13 75 1 0 0 0 0
14 42 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 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 41 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 42 2 0 0 0 0
39 71 1 0 0 0 0
40 42 1 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 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-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1
4.3 InChlKey
BVDGQVAUJNUPGW-JGSSSOFVSA-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)OC)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)OC)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
