CAS号:38963-94-9-覆盆子酮葡萄糖苷 - Raspberryketone glucoside-科华智慧

1. 主信息

英文名:	Raspberryketone glucoside
中文名:	覆盆子酮葡萄糖苷
CAS编号:	38963-94-9
化学分子式：	C₁₆H₂₂O₇
化学分子量：	326.34 g/mol
SMILES：	CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	512	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	160	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	480	点击购买	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 45 46 0 1 0 0 0 0 0999 V2000 1.8418 -0.4993 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 1.7528 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 0.4392 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 -2.2491 -0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 2.3995 -0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -3.0498 0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9890 -0.0147 -0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 0.1250 -0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1297 -1.2487 0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5346 1.2015 0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6515 -1.5395 -0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0884 0.7660 -0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2090 -2.8530 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 1.5330 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 1.4192 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 1.4239 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 1.0838 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 0.8441 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 1.1940 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 1.1988 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -0.6500 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1517 -0.9148 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -2.3620 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 0.1070 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.2871 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 1.4449 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -1.6019 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.7043 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 -2.8306 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -3.7049 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -0.2689 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2275 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.2037 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -2.2834 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.5029 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 1.5280 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 1.3300 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 1.3341 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 1.1043 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 1.1169 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -1.1346 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -1.1317 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 -2.4320 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 -2.8264 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2479 -2.8813 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one

4.2 InChl

InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1

4.3 InChlKey

IDONYWHRKBUDOR-IBEHDNSVSA-N

4.4 Canonical SMILES

CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -3 0 0
M  V30 2 C 6.9282 -2 0 0
M  V30 3 O 7.79423 -1.5 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 C 5.19615 -2 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 3.4641 -7.21645e-16 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 O 1.73205 -1.02696e-15 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 3.34135e-16 -2 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 O 0 0 0 0
M  V30 19 C -1.73205 1.02696e-15 0 0
M  V30 20 O -2.59808 -0.5 0 0
M  V30 21 O -1.73205 -2 0 0
M  V30 22 O -3.86976e-16 -3 0 0
M  V30 23 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 9 10
M  V30 11 1 9 12
M  V30 12 2 10 11
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 23
M  V30 18 1 15 16
M  V30 19 1 15 22
M  V30 20 1 16 17
M  V30 21 1 16 21
M  V30 22 1 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
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