CAS号:23313-21-5-大黄素-8-O-β-D-葡萄糖苷 - Emodin-8-glucoside-科华智慧

1. 主信息

英文名:	Emodin-8-glucoside
中文名:	大黄素-8-O-β-D-葡萄糖苷
CAS编号:	23313-21-5
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
来源：	掌叶大黄
结构类型：	醌类
其它名称或标识：	anthraglycoside B

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%	800	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 54 0 1 0 0 0 0 0999 V2000 2.3251 0.1641 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -0.4309 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 2.2007 -1.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 1.4524 1.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 0.1728 -2.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -0.3641 3.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 1.3357 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -4.8714 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -2.2735 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 3.2181 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 1.0578 -0.5555 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4098 1.3807 0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5091 0.7298 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4930 0.3058 1.4854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6261 -0.2862 -0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0337 0.6654 2.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -1.2977 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.9046 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -1.8478 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 0.5087 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -2.6306 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 0.9098 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -0.0334 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -1.4467 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -3.1844 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -3.5719 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 2.2460 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 0.3595 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 1.6922 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 2.6334 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5482 2.1100 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 0.2396 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 2.3653 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 1.6429 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -0.6643 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -1.2504 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 1.6002 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 0.7555 3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 2.9419 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 1.8887 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -0.6399 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -2.9611 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -0.4441 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -3.9279 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 -0.3652 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 3.6724 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2270 1.9749 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 1.5215 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 3.1615 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -5.3842 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 2.8533 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 20 2 0 0 0 0 8 26 1 0 0 0 0 8 50 1 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 51 1 0 0 0 0 11 12 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 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1

4.3 InChlKey

HSWIRQIYASIOBE-JNHRPPPUSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 4.5 0 0
M  V30 2 C 5.19615 4 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 4.33013 2.5 0 0
M  V30 5 C 3.4641 3 0 0
M  V30 6 C 3.4641 4 0 0
M  V30 7 C 4.33013 4.5 0 0
M  V30 8 O 2.59808 4.5 0 0
M  V30 9 C 2.59808 2.5 0 0
M  V30 10 O 1.73205 3 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 C 3.4641 1 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 O 5.19615 1 0 0
M  V30 15 C 3.4641 -1.77636e-15 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 1.73205 -0 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 O 0.866025 1.5 0 0
M  V30 20 C 3.33067e-16 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -1.73205 1.22125e-15 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 O -1.73205 -2 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -0.866025 2.5 0 0
M  V30 31 O 2.59808 -1.5 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 13
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 9
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 18
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 15
M  V30 17 2 13 14
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 31
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 30
M  V30 28 1 22 23
M  V30 29 1 22 29
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
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
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
番泻叶	Sen leaf	Folium Sene
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
化橘红	Pummelo Peel	Exocarpium Citri grandis
金荞麦	Wild Buckwheat Rhizome	Rhizoma Fagopyri Cymosi
瞿麦	all-grass of Lilac Pink	herba Dianthi
沙棘	fruit of seabuckthorn	fructus hippophae
藏边打黄	Austral Rhubarb	Rheum emodi [Syn. Rheum australe]
苎麻根	Ramine root	Radix Boehmeriae

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