CAS号:155-58-8-土大黄苷 - Rhapontin-科华智慧

1. 主信息

英文名:	Rhapontin
中文名:	土大黄苷
CAS编号:	155-58-8
化学分子式：	C₂₁H₂₄O₉
化学分子量：	420.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	掌叶大黄喜旱莲子草鸭跖草河套大黄
结构类型：	二苯乙烯类
其它名称或标识：	3,5,3'-trihydroxy-4'-methoxystilbene 3-O-beta-D-glucoside rhaponticin rhapontin

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%	196	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 54 56 0 1 0 0 0 0 0999 V2000 2.4752 -1.1065 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -3.9789 -0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -2.2685 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 1.1070 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 0.5663 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 -2.7133 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 5.4646 -0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2649 -1.0658 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -2.8311 0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 -2.8446 -0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0432 -1.7849 -0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5963 -2.2934 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7861 -0.4605 0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3156 -0.0536 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5653 -3.2929 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 1.9752 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 1.5364 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 3.2911 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 2.4219 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 4.1767 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 3.7420 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 1.9686 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 0.6762 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 0.2151 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -1.1011 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 1.1068 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -1.5375 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 0.6705 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 -0.6518 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0510 -0.9338 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -3.1784 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 -1.6396 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -2.0497 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -0.5293 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 0.1859 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -3.5329 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -4.2210 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -3.6940 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -3.1156 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 0.6447 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -1.9043 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 0.5192 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 3.6279 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 4.4368 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 2.7666 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -0.1242 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 5.9353 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -1.7926 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 2.1372 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 1.3640 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 -3.2951 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 -1.5204 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0543 -1.3136 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1293 0.1180 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 27 1 0 0 0 0 9 51 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 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 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 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

GKAJCVFOJGXVIA-DXKBKAGUSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.52628 2.5 0 0
M  V30 2 O 8.66025 3 0 0
M  V30 3 C 7.79423 2.5 0 0
M  V30 4 C 7.79423 1.5 0 0
M  V30 5 C 6.9282 1 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 C 6.06218 2.5 0 0
M  V30 8 C 6.9282 3 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 7.54952e-15 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 C 4.33013 -1.5 0 0
M  V30 13 C 3.4641 -2 0 0
M  V30 14 C 2.59808 -1.5 0 0
M  V30 15 C 2.59808 -0.5 0 0
M  V30 16 C 3.4641 5.10703e-15 0 0
M  V30 17 O 1.73205 2.44249e-15 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 4.10783e-15 -2 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 O -0 -0 0 0
M  V30 24 C -1.73205 -2.77556e-15 0 0
M  V30 25 O -2.59808 -0.5 0 0
M  V30 26 O -1.73205 -2 0 0
M  V30 27 O 5.77316e-15 -3 0 0
M  V30 28 O 1.73205 -2 0 0
M  V30 29 O 3.4641 -3 0 0
M  V30 30 O 8.66025 1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 30
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 29
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 17 18
M  V30 22 1 18 23
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 19 28
M  V30 26 1 20 21
M  V30 27 1 20 27
M  V30 28 1 21 22
M  V30 29 1 21 26
M  V30 30 1 22 23
M  V30 31 1 22 24
M  V30 32 1 24 25
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
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