CAS号:520-14-9-杨梅素-3-O-β-D-葡萄糖苷

1. 主信息

英文名:	Cannabiscitrin
中文名:	杨梅素-3-O-β-D-葡萄糖苷
CAS编号:	520-14-9
化学分子式：	C₂₁H₂₀O₁₃
化学分子量：	480.4 g/mol
SMILES：	C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	cannabiscitrin

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≥97%	4400	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 57 0 1 0 0 0 0 0999 V2000 3.6647 0.0663 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -1.1268 1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 1.8092 2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 2.9469 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 0.6357 3.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 0.8029 -3.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -0.8074 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 -3.5384 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -4.4357 -1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 0.7370 -2.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 2.0725 -2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 2.5014 -1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -0.1611 2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 1.7084 1.4639 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4414 1.6691 -0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3424 0.4458 1.8898 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2124 1.3069 -0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1925 0.1322 0.9324 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5619 1.1468 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.5845 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -0.8240 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -2.7965 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.2794 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -3.2519 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -2.4932 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 -0.4776 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 0.4560 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 0.8657 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.1302 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 1.2108 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 1.5218 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 -0.4774 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1433 0.1755 1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4639 1.1731 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 2.6107 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2446 0.9406 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -0.4029 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 2.0821 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 0.9104 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 0.3441 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 2.0723 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 1.8075 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 3.1598 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 1.3906 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -0.0151 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.1130 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -2.8557 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -4.1222 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -1.2544 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -5.0003 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 1.6830 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 0.1774 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 2.6616 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8291 0.3889 2.5801 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 42 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 27 1 0 0 0 0 10 52 1 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 12 53 1 0 0 0 0 13 33 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 33 34 2 0 0 0 0 34 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one

4.2 InChl

InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1

4.3 InChlKey

ZJYAVUPWMNHHEU-GFOOFYSOSA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O

4.5 lsomeric SMILES

C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 C -0.866025 1.5 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -2.59808 2.5 0 0
M  V30 6 C -1.73205 3 0 0
M  V30 7 O -1.73205 4 0 0
M  V30 8 O -3.4641 3 0 0
M  V30 9 O -3.4641 1 0 0
M  V30 10 C -4.33013 1.5 0 0
M  V30 11 C -5.19615 1 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 C -6.06218 2.5 0 0
M  V30 14 C -5.19615 3 0 0
M  V30 15 O -4.33013 2.5 0 0
M  V30 16 C -5.19615 4 0 0
M  V30 17 O -6.06218 4.5 0 0
M  V30 18 O -6.9282 3 0 0
M  V30 19 O -6.9282 1 0 0
M  V30 20 O -5.19615 8.88178e-16 0 0
M  V30 21 C -4.44089e-16 1 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 O 2.59808 1.5 0 0
M  V30 25 C 1.73205 1.22125e-15 0 0
M  V30 26 C 2.59808 -0.5 0 0
M  V30 27 C 2.59808 -1.5 0 0
M  V30 28 C 1.73205 -2 0 0
M  V30 29 C 0.866025 -1.5 0 0
M  V30 30 C 0.866025 -0.5 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 O 1.73205 -3 0 0
M  V30 33 O 3.4641 2.66454e-15 0 0
M  V30 34 O 0.866025 2.5 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 1 2 21
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 20
M  V30 16 1 12 13
M  V30 17 1 12 19
M  V30 18 1 13 14
M  V30 19 1 13 18
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 16 17
M  V30 23 1 21 31
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 1 22 34
M  V30 27 2 23 24
M  V30 28 1 23 25
M  V30 29 1 25 30
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 1 26 33
M  V30 33 2 27 28
M  V30 34 1 28 29
M  V30 35 1 28 32
M  V30 36 2 29 30
M  V30 37 1 30 31
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
麻叶	Hemp Fimble Leaf	Cannabis sativa
沙苑子	Flatstem Milkvetch Seed	Semen Astragali Complati
杨梅树皮	Chinese Waxmyrtle Bark	Myrica rubra

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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