3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-1.5192 -4.3905 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 -2.2134 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -4.7335 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -6.9956 -0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -2.0606 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -6.4956 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -2.0396 1.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -2.1716 -1.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 3.5694 -2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8647 2.9852 0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 4.2310 1.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7675 3.2686 -0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9972 4.3198 -1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5053 4.9096 0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 -4.6149 0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4142 -5.8095 0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6141 -3.2945 0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9077 -5.6194 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7317 -3.2525 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8944 -6.7426 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -1.6842 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -1.6380 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -0.5860 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 -0.4009 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 0.1036 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 0.2195 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 1.2079 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 1.4478 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9418 1.5832 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 1.8781 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9043 1.7865 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9995 2.2720 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 2.9234 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6980 2.6285 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 3.4349 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5311 2.9492 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2577 3.2986 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8922 3.7733 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 3.1239 -3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2427 2.2493 2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 3.8129 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8893 2.7667 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 -4.6340 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -5.9368 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -3.1734 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 -5.5940 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -3.2261 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 -7.7169 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -6.7677 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 -4.6924 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -6.8978 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 -7.2195 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -0.4055 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -0.0629 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -0.1447 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 -0.1853 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 1.0276 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 1.5858 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4118 1.1505 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 2.0010 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7892 4.4370 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9155 5.3504 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 3.7431 -3.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 3.2843 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 2.0879 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5207 2.3793 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4269 1.1947 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1925 2.6670 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 3.8057 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 2.8560 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 4.5587 3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8000 3.1134 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8853 3.1433 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8862 1.6720 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 52 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 33 1 0 0 0 0
9 39 1 0 0 0 0
10 34 1 0 0 0 0
10 40 1 0 0 0 0
11 35 1 0 0 0 0
11 41 1 0 0 0 0
12 36 1 0 0 0 0
12 42 1 0 0 0 0
13 37 1 0 0 0 0
13 61 1 0 0 0 0
14 38 1 0 0 0 0
14 62 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 34 1 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 36 1 0 0 0 0
31 59 1 0 0 0 0
32 35 2 0 0 0 0
32 60 1 0 0 0 0
33 37 1 0 0 0 0
34 37 2 0 0 0 0
35 38 1 0 0 0 0
36 38 2 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1
4.3 InChlKey
KQDOTXAUJBODDM-STUNQXDBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)CO)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)CO)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
