3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
3.4186 -0.5885 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 0.7699 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8693 -0.0060 1.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 -1.0357 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 1.8746 2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -1.8386 -2.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 2.4015 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 4.5580 0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 -1.6961 3.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -3.6579 1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 0.5173 -2.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9810 -1.0093 1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 0.2881 0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8100 -0.9243 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5584 0.5950 1.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6217 -0.7851 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4335 0.6216 0.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0993 0.8099 0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4345 -2.0346 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 2.1809 0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2041 -0.3832 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 3.3423 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 -0.4980 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 -1.3671 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -1.5967 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 1.9211 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -2.4658 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -2.5806 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 0.9765 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 2.3835 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 0.4942 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 1.9014 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2988 0.9567 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -4.6183 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6618 0.4534 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 -0.4475 -3.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 0.5032 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8744 -0.0157 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 1.1626 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7145 -1.8386 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 -0.1351 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 0.0707 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 1.4792 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 0.7391 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2282 -2.9084 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3139 -2.2332 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 2.2123 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5486 -0.7698 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0989 -0.2350 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 2.5394 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 3.4103 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 3.2580 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -2.6485 -3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 0.2600 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -1.2961 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 -3.1906 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 5.2794 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 3.1386 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -0.2420 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 2.3082 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -0.9243 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 -5.4047 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 -5.0968 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -4.1856 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0450 -0.0032 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 -1.3740 -3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 -0.0325 -4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -0.7049 -4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1292 0.9303 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5681 0.7978 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1616 -0.4601 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9042 -1.3147 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 48 1 0 0 0 0
4 14 1 0 0 0 0
4 49 1 0 0 0 0
5 15 1 0 0 0 0
5 50 1 0 0 0 0
6 19 1 0 0 0 0
6 53 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 57 1 0 0 0 0
9 25 1 0 0 0 0
9 61 1 0 0 0 0
10 28 1 0 0 0 0
10 34 1 0 0 0 0
11 29 1 0 0 0 0
11 36 1 0 0 0 0
12 38 1 0 0 0 0
12 72 1 0 0 0 0
13 14 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 19 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 27 2 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[3-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O12/c1-34-17-8-6-15(11-16(17)30)25(38-26-24(33)23(32)22(31)20(12-28)37-26)21(13-29)36-18-7-5-14(4-3-9-27)10-19(18)35-2/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20-,21?,22-,23+,24-,25?,26+/m1/s1
4.3 InChlKey
XBTCTDQFKYYTLT-JPNAWLBCSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2)/C=C/CO)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
4.5 lsomeric SMILES
-
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
