CAS号:38840-23-2-大黄素-1-O-葡萄糖苷 - modin 1-glucoside-科华智慧

1. 主信息

英文名:	modin 1-glucoside
中文名:	大黄素-1-O-葡萄糖苷
CAS编号:	38840-23-2
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O
来源：	药用大黄
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	20mg	HPLC≥98%	2400	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 51 54 0 1 0 0 0 0 0999 V2000 -2.3182 -0.1661 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 0.4267 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -2.2015 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6001 -1.4511 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 -0.1760 -2.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 0.3639 3.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.3414 -1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 2.2651 0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 -3.2263 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 -2.0867 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 -1.0588 -0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4037 -1.3809 0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5042 -0.7324 -1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4856 -0.3063 1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6199 0.2834 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0255 -0.6652 2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 1.2933 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.8987 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 1.8411 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 2.6266 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.5151 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 3.5670 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -0.9179 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 3.1781 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 0.0244 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 1.4384 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -2.2549 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 4.9916 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -0.3703 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -2.6439 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1671 -1.7037 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -0.2340 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 -2.3670 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -1.6525 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 0.6643 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 1.2470 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -1.6004 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -0.7543 3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 -2.3911 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 -1.8886 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 0.0349 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 2.9522 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 0.4434 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 3.9220 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 5.0689 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 5.4783 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 5.5401 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 0.3541 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -3.6797 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -4.0785 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -1.3102 1.0674 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 21 2 0 0 0 0 8 26 2 0 0 0 0 9 27 1 0 0 0 0 9 50 1 0 0 0 0 10 31 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 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 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

1,3-dihydroxy-6-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/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)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

ZXXFEBMBNPRRSI-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=C(C=C4O)O

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=C(C=C4O)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 0.866025 -5.5 0 0
M  V30 2 C 0.866025 -4.5 0 0
M  V30 3 C -1.328e-16 -4 0 0
M  V30 4 C 1.14226e-17 -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 -1.44222e-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 -6.38378e-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 31 O -2.59808 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 1 27 31
M  V30 33 2 28 29
M  V30 34 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
枸骨叶	Folium Ilicis Cornutae	-
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
藏边打黄	Austral Rhubarb	Rheum emodi [Syn. Rheum australe]

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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