CAS号:30197-14-9-去氧土大黄苷 - Desoxyrhaponticin-科华智慧

1. 主信息

英文名:	Desoxyrhaponticin
中文名:	去氧土大黄苷
CAS编号:	30197-14-9
化学分子式：	C₂₁H₂₄O₈
化学分子量：	404.4 g/mol
SMILES：	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	掌叶大黄
结构类型：	二苯乙烯类
其它名称或标识：	3,5-dihydroxy-4'-methoxystilbene 3-O-beta-D-glucoside deoxyrhaponticin desoxyrhaponticin

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%	1000	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 53 55 0 1 0 0 0 0 0999 V2000 2.3035 -1.1111 0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -3.9803 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -2.2292 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.1157 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 0.5914 -0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -2.7533 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 5.4349 -0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4484 -1.2311 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -2.8366 -0.0716 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8589 -1.7683 -0.5154 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4260 -2.3066 -0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5973 -0.4382 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1196 -0.0530 0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4195 -3.3134 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.9648 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 1.5067 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 3.2808 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 2.3727 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 4.1469 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 3.6929 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 1.8991 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 0.6003 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 0.1188 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 0.9912 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -1.1969 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 0.5353 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -1.6527 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 -0.7867 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 -2.5939 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -3.1537 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 -1.6375 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -2.0805 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -0.4885 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.1689 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 -3.5368 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -4.2489 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -3.7103 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.0804 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 0.6535 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -1.9374 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 0.4904 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 3.6327 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 4.3726 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 2.6875 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -0.1907 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 5.8908 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 2.0204 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -1.8826 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 1.2127 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 -2.6906 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 -3.2797 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7507 -2.7755 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 -2.7883 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 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 28 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 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-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

MFMQRDLLSRLUJY-DXKBKAGUSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

COC1=CC=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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 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 3.9968e-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 -3.33067e-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 6.21725e-15 -3 0 0
M  V30 28 O 1.73205 -2 0 0
M  V30 29 O 3.4641 -3 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 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 13 29
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 17 18
M  V30 21 1 18 23
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 19 28
M  V30 25 1 20 21
M  V30 26 1 20 27
M  V30 27 1 21 22
M  V30 28 1 21 26
M  V30 29 1 22 23
M  V30 30 1 22 24
M  V30 31 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
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