CAS号:42830-26-2-(1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7α-(hydroxymethyl)cyclopenta[c]pyran-4α-carboxylic acid methyl ester

1. 主信息

英文名:	Adoxoside
中文名:	(1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7α-(hydroxymethyl)cyclopenta[c]pyran-4α-carboxylic acid methyl ester
CAS编号:	42830-26-2
化学分子式：	C₁₇H₂₆O₁₀
化学分子量：	390.4 g/mol
SMILES：	COC(=O)C1=COC(C2C1CCC2CO)OC3C(C(C(C(O3)CO)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥96.5%	4160	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 53 55 0 1 0 0 0 0 0999 V2000 -0.4439 0.1441 -0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -0.4205 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -0.8237 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -4.6181 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 2.6589 -0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6305 2.3863 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7946 0.5314 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 2.5931 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 2.3036 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -2.8578 1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -1.0683 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6020 0.1323 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4637 -2.2535 -0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0095 -0.4867 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -1.9968 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.8266 -0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4203 0.8727 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -3.6140 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 0.3895 -0.1267 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4751 0.5549 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 1.4268 -0.9544 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8695 1.6380 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5794 0.3035 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6951 -0.6512 0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3012 1.9950 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 -2.0293 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 3.7164 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -1.2264 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 0.8177 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -2.2030 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -0.1035 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -0.2589 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -2.5402 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -2.2914 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -1.7673 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -3.7150 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -3.7898 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.7876 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 1.0240 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 1.1303 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 2.2287 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 -0.1324 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -0.2579 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -4.5986 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 -1.9826 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 -2.4937 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 2.9420 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 3.2209 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 -0.2684 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -3.7309 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 4.1039 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 4.5039 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 3.4075 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C17H26O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h6-8,10-14,16-22H,2-5H2,1H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1

4.3 InChlKey

MAHXAEHBKGBEBY-OBFZKGLGSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1CCC2CO)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

补充中

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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