3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
2.7519 0.6089 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 -0.9087 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -2.4179 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3948 0.2965 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -2.8926 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 3.2785 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 1.0573 2.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 0.3180 -2.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -1.6062 1.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -4.2509 1.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 6.0549 0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7283 -1.4328 0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0730 -0.0671 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2456 -1.7572 0.3841 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0904 1.0007 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3630 -0.5874 0.8192 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3424 2.3475 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 -0.8188 -2.0885 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1863 0.1428 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 0.2295 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -1.5481 -2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 1.1308 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 -0.2597 -3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 1.3042 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 2.2922 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 -2.2671 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 2.2055 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -1.6028 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8666 -3.5945 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 3.4129 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -2.2658 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 -4.2576 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4510 -3.5933 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 0.3665 3.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 4.6016 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 5.7319 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 -0.2515 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 -1.4818 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 -0.1279 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 -2.0282 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 1.1427 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -0.4541 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 2.2739 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 2.7228 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -1.5858 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 -2.4111 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4135 0.3666 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -2.6725 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -2.2813 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 -0.8502 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 0.5063 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 -1.0651 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 1.3787 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 4.1256 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 2.9448 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 -0.5802 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 -4.1215 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 3.2655 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 0.6504 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -5.2914 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 0.3781 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -0.6743 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 0.8666 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 4.8078 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 6.6108 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9654 5.4777 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -5.1578 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 0.3842 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7340 0.1174 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 -0.1744 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6604 6.8032 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 14 1 0 0 0 0
5 48 1 0 0 0 0
6 17 1 0 0 0 0
6 54 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 23 1 0 0 0 0
8 59 1 0 0 0 0
9 31 1 0 0 0 0
9 37 1 0 0 0 0
10 33 1 0 0 0 0
10 67 1 0 0 0 0
11 36 1 0 0 0 0
11 71 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 35 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
4.3 InChlKey
UFFRBCKYXMEITK-RUBGFCLFSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/CO
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
