3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-1.8525 2.2118 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 -2.3176 1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 1.8114 2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -2.5284 -2.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 4.0924 2.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -2.0641 -2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 5.6394 0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 -3.2958 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 0.2502 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 3.5749 -0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 0.0902 -0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 -3.9575 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 -3.1962 3.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8095 -2.9796 -1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 2.3073 -2.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9393 -0.2753 1.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0128 1.6954 -0.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3330 -2.5714 -0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0686 2.1791 1.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5896 -2.1067 -1.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9547 3.7034 1.5051 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9861 -2.7153 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7819 4.2173 0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8313 3.6388 -0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5278 -2.5379 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5028 -3.0115 1.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9563 0.1840 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -1.8607 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -0.4700 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 -0.5525 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 4.0477 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -2.5972 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -2.7437 2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 -1.9431 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3160 -2.7143 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0275 -3.2111 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 2.7065 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.3275 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 1.4772 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 1.0178 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 1.1126 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6838 0.4877 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 0.6774 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8080 0.0525 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 0.1473 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 2.0525 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 -3.6543 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 1.7176 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 -1.0226 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 4.1819 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 -3.7740 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 3.9542 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 3.9950 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 -1.4853 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -4.0893 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 5.1378 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 3.6579 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 -3.2685 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -1.6705 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 2.1803 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -3.4939 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 3.6742 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 -1.1190 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 5.8840 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5069 -4.2334 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 1.1466 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0684 -0.5410 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -4.3351 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 -3.0117 4.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0323 -2.7827 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 -2.9045 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0780 -4.3025 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 2.7696 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 1.0890 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 1.4979 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 0.4064 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7698 0.7492 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6511 -0.3584 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5959 -0.6116 0.9344 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 18 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 60 1 0 0 0 0
4 20 1 0 0 0 0
4 61 1 0 0 0 0
5 21 1 0 0 0 0
5 62 1 0 0 0 0
6 22 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 25 1 0 0 0 0
8 65 1 0 0 0 0
9 29 1 0 0 0 0
9 66 1 0 0 0 0
10 31 1 0 0 0 0
10 37 1 0 0 0 0
11 30 1 0 0 0 0
11 67 1 0 0 0 0
12 32 1 0 0 0 0
12 68 1 0 0 0 0
13 33 1 0 0 0 0
13 69 1 0 0 0 0
14 35 2 0 0 0 0
15 37 2 0 0 0 0
16 45 1 0 0 0 0
16 79 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 28 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 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 31 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 33 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
30 34 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 75 1 0 0 0 0
42 44 2 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
44 45 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H34O16/c1-10(31)16-21(36)17(28-26(41)24(39)19(34)13(8-30)44-28)23(38)18(22(16)37)29-27(42)25(40)20(35)14(45-29)9-43-15(33)7-4-11-2-5-12(32)6-3-11/h2-7,13-14,19-20,24-30,32,34-42H,8-9H2,1H3/b7-4+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
4.3 InChlKey
MSLSWPAAVDZZIW-GGFGXKLCSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C(=C(C(=C1O)C2C(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
