3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-0.1144 2.0120 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 -0.9290 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 3.2089 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -0.5335 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1649 0.6042 1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 2.7126 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 5.6102 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 5.2707 -2.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 3.6818 -1.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -2.8235 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 -1.0477 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -5.0728 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3310 0.7138 -2.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3438 -1.8735 -2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0882 -0.9660 2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6322 -2.5024 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 1.1794 0.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2020 -0.2761 0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0178 1.4400 0.8829 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0450 -1.2304 1.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5110 3.2607 0.4608 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7656 0.3763 1.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4409 4.3484 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5437 4.1601 -1.6526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9130 4.0307 -0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8680 2.9504 0.1053 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8398 -2.6846 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 2.8853 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 -0.0143 2.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -0.9113 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3991 0.2622 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -4.0799 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 -1.1301 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9165 -0.3042 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 -4.0759 -2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2215 -1.5105 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8866 0.4707 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4247 -1.6025 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3653 -0.0527 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9030 -2.1259 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -1.7690 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8734 -1.3510 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2047 -1.2411 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4131 -2.5414 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5460 -1.4854 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7542 -2.7860 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3208 -2.2579 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0789 1.3928 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -0.4044 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 1.4850 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 -1.1432 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1445 3.5635 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 0.4666 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 4.3539 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 3.2676 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 4.9978 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 1.9643 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 -2.9903 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -3.3285 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 2.1197 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0217 2.6474 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3654 3.8361 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 2.6763 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 5.7244 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 5.3342 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 2.8089 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -1.0946 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 0.3947 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9723 -0.1530 3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5786 1.3449 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 -0.9879 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -3.7778 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -5.0828 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -3.3948 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -1.6621 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 1.4830 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4512 -2.2163 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2956 -3.1391 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 -0.6181 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9879 -2.9619 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9472 1.5805 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6547 -2.7808 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3464 -3.3896 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4070 -0.4614 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0078 -3.0529 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 63 1 0 0 0 0
7 23 1 0 0 0 0
7 64 1 0 0 0 0
8 24 1 0 0 0 0
8 65 1 0 0 0 0
9 25 1 0 0 0 0
9 66 1 0 0 0 0
10 27 1 0 0 0 0
10 32 1 0 0 0 0
11 30 2 0 0 0 0
12 32 2 0 0 0 0
13 39 1 0 0 0 0
13 81 1 0 0 0 0
14 42 1 0 0 0 0
14 82 1 0 0 0 0
15 45 1 0 0 0 0
15 84 1 0 0 0 0
16 47 1 0 0 0 0
16 85 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 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 25 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 71 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 41 1 0 0 0 0
36 75 1 0 0 0 0
37 39 1 0 0 0 0
37 76 1 0 0 0 0
38 40 2 0 0 0 0
38 77 1 0 0 0 0
39 42 2 0 0 0 0
40 42 1 0 0 0 0
40 78 1 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
43 45 1 0 0 0 0
43 79 1 0 0 0 0
44 46 2 0 0 0 0
44 80 1 0 0 0 0
45 47 2 0 0 0 0
46 47 1 0 0 0 0
46 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R,6R)-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)31(44-14)47-29-27(41)30(42-10-9-17-4-7-19(34)21(36)12-17)45-22(13-43-15(2)32)28(29)46-23(37)8-5-16-3-6-18(33)20(35)11-16/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
4.3 InChlKey
JBGBPOYDCGQCJC-MWKLXWFVSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC(=O)C)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)COC(=O)C)OCCC4=CC(=C(C=C4)O)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
