CAS号:144525-40-6-氧化白藜芦醇-3'-O-β-D-吡喃葡萄糖苷 - Oxyresveratrol 3'-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Oxyresveratrol 3'-O-beta-D-glucopyranoside
中文名:	氧化白藜芦醇-3'-O-β-D-吡喃葡萄糖苷
CAS编号:	144525-40-6
化学分子式：	C₂₀H₂₂O₉
化学分子量：	406.4 g/mol
SMILES：	C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	桑
结构类型：	二苯乙烯类
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥97.5%	3360	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 53 0 1 0 0 0 0 0999 V2000 2.2072 -1.0196 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -1.8876 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -3.7556 -0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.2360 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 0.8823 -0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -2.7854 0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 5.4837 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -2.1297 1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -1.6532 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -2.6359 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8005 -1.5018 -0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4037 -2.1925 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4569 -0.2018 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9588 0.0941 0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4589 -3.2674 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 2.0291 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.4931 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 3.3662 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 2.3020 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 4.1750 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 3.6429 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 1.7472 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 0.4295 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -0.1347 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 -1.3832 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 0.6145 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 -1.8959 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 0.1019 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -1.1533 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -1.3546 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -2.9551 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -1.9664 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.2488 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 0.3161 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -3.4965 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.1907 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 -2.7218 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 -3.4840 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 0.9423 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 -1.9807 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 0.4609 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 3.7790 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 4.2782 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 2.4799 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -0.3131 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 5.8928 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 1.5862 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 -2.8741 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7900 0.6827 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -2.9667 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5568 -2.5299 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-6-10(5-13(23)7-14)1-2-11-3-4-12(22)8-15(11)24/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

4.3 InChlKey

GGQVPULXXVQLRT-CUYWLFDKSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 1.5 0 0
M  V30 2 C 6.9282 1 0 0
M  V30 3 C 6.06218 1.5 0 0
M  V30 4 C 6.06218 2.5 0 0
M  V30 5 C 6.9282 3 0 0
M  V30 6 C 7.79423 2.5 0 0
M  V30 7 O 8.66025 3 0 0
M  V30 8 O 5.19615 3 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 3.55271e-15 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 C 4.33013 -1.5 0 0
M  V30 13 C 3.4641 -2 0 0
M  V30 14 C 2.59808 -1.5 0 0
M  V30 15 C 2.59808 -0.5 0 0
M  V30 16 C 3.4641 3.55271e-15 0 0
M  V30 17 O 1.73205 1.77636e-15 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 3.44169e-15 -2 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 O -0 -0 0 0
M  V30 24 C -1.73205 -1.11022e-16 0 0
M  V30 25 O -2.59808 -0.5 0 0
M  V30 26 O -1.73205 -2 0 0
M  V30 27 O 5.32907e-15 -3 0 0
M  V30 28 O 1.73205 -2 0 0
M  V30 29 O 3.4641 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 9
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 13 29
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 17 18
M  V30 21 1 18 23
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 19 28
M  V30 25 1 20 21
M  V30 26 1 20 27
M  V30 27 1 21 22
M  V30 28 1 21 26
M  V30 29 1 22 23
M  V30 30 1 22 24
M  V30 31 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型