3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
4.7200 -0.7288 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 0.6711 -1.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2579 -2.3341 -0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7391 -3.7000 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4535 -0.9545 -2.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -1.7012 2.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 2.9342 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 1.9101 0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 2.8236 -1.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 2.1580 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 1.2512 -2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9710 0.7396 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1709 -4.7170 -1.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8375 -2.2478 -0.6771 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4843 -2.3681 0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3560 -0.9166 -1.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0101 -2.0310 1.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8990 -0.6432 -0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6621 -2.0301 2.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 1.0990 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 2.2339 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 2.4063 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6806 1.9506 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 0.3898 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6447 1.3727 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7553 2.6597 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 0.8156 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 0.9839 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9957 1.0137 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 4.0823 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 0.6858 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 0.4275 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 -0.2283 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 -0.4867 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0972 -0.8145 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1927 -1.7676 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 0.8618 -3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 0.0960 3.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5630 -2.4571 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6892 -3.4398 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4297 -3.0918 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1277 -1.7016 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9990 -0.0957 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 -2.7559 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -1.3723 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 -1.2728 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 -3.0099 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6497 -1.5855 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -4.2982 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8889 -1.6778 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 -1.7011 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 3.3155 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -0.4841 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 0.4669 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 3.5335 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 0.2583 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1650 0.5571 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 0.2393 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 3.1170 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 4.5156 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 3.8130 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 4.8501 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7845 1.8859 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -0.4783 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 -0.9726 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7451 -1.9368 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 -0.2061 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7315 1.1655 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.4022 -4.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 0.4614 4.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -0.9889 3.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 0.3722 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -2.3479 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4214 -3.1414 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1946 -3.5186 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9241 -5.3313 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 19 1 0 0 0 0
6 51 1 0 0 0 0
7 21 1 0 0 0 0
7 30 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 22 1 0 0 0 0
9 59 1 0 0 0 0
10 28 1 0 0 0 0
10 63 1 0 0 0 0
11 31 1 0 0 0 0
11 37 1 0 0 0 0
12 32 1 0 0 0 0
12 38 1 0 0 0 0
13 40 1 0 0 0 0
13 76 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
36 39 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 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
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20?,21-,22?,23-,24+,25-,27-/m1/s1
4.3 InChlKey
XMGKCJUCYBLMBY-ONCYFVLKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 玳玳花 |
Citrus Aurantium |
- |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
| 黑芝麻 |
Black Sesame |
Semen Sesami Nigrum |
| 胡桃仁 |
English Walnut Seed |
Juglans regia |
| 苦瓜 |
Balsampear |
Momordica charantia |
| 连钱草 |
Glechomae Herba |
- |
| 蘑菇 |
Mushroom Equivalent plant: Agaricus bisporus |
Agaricus campestris |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
| 苜蓿 |
Alfalfa |
Medicago sativa |
7. 相关靶点
8. 相关疾病
