CAS号:30861-27-9-芦荟苦素 - Aloesin-科华智慧

1. 主信息

英文名:	Aloesin
中文名:	芦荟苦素
CAS编号:	30861-27-9
化学分子式：	C₁₉H₂₂O₉
化学分子量：	394.4 g/mol
SMILES：	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
来源：	-
结构类型：	色原酮类
其它名称或标识：	8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one aloe resin B aloeresin B aloesin UP780

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%	384	点击购买	2-8°C	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 50 52 0 1 0 0 0 0 0999 V2000 2.4803 0.7428 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -1.6263 -1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -2.2141 -2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -1.7959 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -0.6048 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 1.4765 2.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 2.6650 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 1.9421 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -3.0107 -0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -0.7995 -1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3229 0.0164 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8561 -1.6876 -0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0230 -0.8956 -0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5770 -0.1092 0.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2075 1.0186 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.7745 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 0.6692 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 2.3013 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 1.5989 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 2.8828 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 3.2304 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 1.2027 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -0.9800 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 3.9326 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -0.1773 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -2.3891 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 -3.3558 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -4.8076 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -0.1472 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.6476 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -2.5518 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 -0.2196 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7860 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 1.5148 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 0.1857 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -2.2059 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -2.6923 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -2.3934 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 4.2242 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.9929 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 3.6104 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 4.1800 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 4.8674 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -0.5048 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 1.8844 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -2.4879 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -2.6792 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -5.1392 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -5.4139 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -4.9350 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

4.3 InChlKey

HKIKAXXIWJHWLY-ZIIYPAMZSA-N

4.4 Canonical SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[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 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 3 0 0
M  V30 2 C -2.59808 2.5 0 0
M  V30 3 C -1.73205 3 0 0
M  V30 4 C -0.866025 2.5 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -1.73205 1 0 0
M  V30 7 C -2.59808 1.5 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 O -4.33013 1.5 0 0
M  V30 10 C -3.4641 -2.22045e-16 0 0
M  V30 11 C -2.59808 -0.5 0 0
M  V30 12 O -1.73205 1.11022e-16 0 0
M  V30 13 C -2.59808 -1.5 0 0
M  V30 14 C -3.4641 -2 0 0
M  V30 15 O -4.33013 -1.5 0 0
M  V30 16 C -3.4641 -3 0 0
M  V30 17 C -4.44089e-16 1 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 1.73205 1 0 0
M  V30 20 C 1.73205 7.77156e-16 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 O 1.22125e-15 -2 0 0
M  V30 25 O 2.59808 -0.5 0 0
M  V30 26 O 2.59808 1.5 0 0
M  V30 27 O 0.866025 2.5 0 0
M  V30 28 O -8.88178e-16 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 28
M  V30 7 1 5 6
M  V30 8 1 5 17
M  V30 9 1 6 12
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 1 17 22
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 18 27
M  V30 24 1 19 20
M  V30 25 1 19 26
M  V30 26 1 20 21
M  V30 27 1 20 25
M  V30 28 1 21 22
M  V30 29 1 21 23
M  V30 30 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型