CAS号:4839-60-5-大黄酚-1-O-葡萄糖苷 - Chrysophanein-科华智慧

1. 主信息

英文名:	Chrysophanein
中文名:	大黄酚-1-O-葡萄糖苷
CAS编号:	4839-60-5
化学分子式：	C₂₁H₂₀O₉
化学分子量：	416.4 g/mol
SMILES：	CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
来源：	掌叶大黄
结构类型：	醌类
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≥98%	1920	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 50 53 0 1 0 0 0 0 0999 V2000 2.1288 0.0650 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -0.3941 -1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 1.9379 -1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.0837 1.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 0.0746 -2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.5428 3.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 1.4879 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.9283 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 3.4802 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.8254 -0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2987 1.1230 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3126 0.6145 -1.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3185 0.0962 1.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3728 -0.3604 -0.6783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9119 0.4394 2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -1.2091 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -0.7372 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -1.6302 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -2.5700 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 0.7051 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -3.4610 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 1.1893 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -2.9949 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -1.1458 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 0.2964 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 2.5539 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -4.9151 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 0.7681 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 3.0197 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 2.1286 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 -0.0456 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 2.1385 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 1.5779 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -0.9088 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -1.3592 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.4114 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 0.4465 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 2.0541 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 1.5067 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 -0.0626 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -2.9541 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -0.5493 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -3.7008 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -5.3903 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -5.4174 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 -5.0735 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 0.0938 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 4.0775 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 2.4937 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 3.0620 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 20 2 0 0 0 0 8 24 2 0 0 0 0 9 26 1 0 0 0 0 9 50 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 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

4.2 InChl

InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1

4.3 InChlKey

QKPDYSSHOSPOKH-JNHRPPPUSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O

4.5 lsomeric SMILES

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -5.5 0 0
M  V30 2 C 0.866025 -4.5 0 0
M  V30 3 C 4.73838e-16 -4 0 0
M  V30 4 C 2.99867e-16 -3 0 0
M  V30 5 C 0.866025 -2.5 0 0
M  V30 6 C 1.73205 -3 0 0
M  V30 7 C 1.73205 -4 0 0
M  V30 8 O 2.59808 -2.5 0 0
M  V30 9 C 3.4641 -3 0 0
M  V30 10 C 3.4641 -4 0 0
M  V30 11 C 4.33013 -4.5 0 0
M  V30 12 C 5.19615 -4 0 0
M  V30 13 C 5.19615 -3 0 0
M  V30 14 O 4.33013 -2.5 0 0
M  V30 15 C 6.06218 -2.5 0 0
M  V30 16 O 6.06218 -1.5 0 0
M  V30 17 O 6.06218 -4.5 0 0
M  V30 18 O 4.33013 -5.5 0 0
M  V30 19 O 2.59808 -4.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 O 1.73205 -1 0 0
M  V30 22 C 1.73971e-16 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -0.866025 -2.5 0 0
M  V30 25 O -1.73205 -3 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -8.04912e-16 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C 0 0 0 0
M  V30 30 O 0.866025 0.5 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 1 4 24
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 20
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 19
M  V30 16 1 11 12
M  V30 17 1 11 18
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 22 29
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 1 23 26
M  V30 29 2 24 25
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 29 30
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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
钝叶决明	Obtuseleaf Senna Equivalent plant: Cassia tora	Cassia obtusifolia
化橘红	Pummelo Peel	Exocarpium Citri grandis
决明子	Cassia Seed	Semen Cassiae;Semen Sene
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
天山大黄	Tianshan Mountain Rhubarb	Rheum wittrocki
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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