CAS号:118-34-3-紫丁香苷 - Eleutheroside B-科华智慧

1. 主信息

英文名:	Eleutheroside B
中文名:	紫丁香苷
CAS编号:	118-34-3
化学分子式：	C₁₇H₂₄O₉
化学分子量：	372.4 g/mol
SMILES：	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
来源：	木通苍术白花前胡蓟密蒙花
结构类型：	简单苯丙素类
其它名称或标识：	eleutheroside B sinapyl alcohol 4-O-glucoside syrigin syringin

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%	120	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 51 0 1 0 0 0 0 0999 V2000 -2.0315 1.0202 0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.8384 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -1.2634 -0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 1.3687 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -2.5308 -0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 3.6478 -0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.4468 1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -2.8653 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 1.9423 -1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -0.6438 -0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3520 0.8662 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0337 -1.1912 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0089 1.5723 -0.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7706 -0.3563 0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1062 3.0654 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.7113 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 0.4406 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -1.7350 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 0.5700 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -1.6057 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.4533 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -0.3204 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 1.3853 2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -3.9432 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 0.5211 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 0.6113 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -0.8988 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 1.0716 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -1.2316 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 1.4548 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -0.4664 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 3.2492 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 3.5649 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 -0.8853 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 1.1973 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 -2.5153 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 3.1927 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 1.4909 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -2.4107 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -0.9731 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 0.4736 3.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 1.4254 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 2.2497 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -4.2929 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -4.7655 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -3.6368 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 1.1703 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 -0.0702 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 0.3782 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 2.1239 -1.8541 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 34 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 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 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 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 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

4.3 InChlKey

QJVXKWHHAMZTBY-GCPOEHJPSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -1.5 0 0
M  V30 2 O -0.866025 -0.5 0 0
M  V30 3 C -1.73205 2.63678e-15 0 0
M  V30 4 C -2.59808 -0.5 0 0
M  V30 5 C -3.4641 8.16014e-15 0 0
M  V30 6 C -3.4641 1 0 0
M  V30 7 C -2.59808 1.5 0 0
M  V30 8 C -1.73205 1 0 0
M  V30 9 O -0.866025 1.5 0 0
M  V30 10 C -2.35603e-16 1 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 C 1.73205 1 0 0
M  V30 13 C 1.73205 2.77556e-17 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 O 0 0 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 O -3.96969e-15 -2 0 0
M  V30 18 O 2.59808 -0.5 0 0
M  V30 19 O 2.59808 1.5 0 0
M  V30 20 O 0.866025 2.5 0 0
M  V30 21 O -2.59808 2.5 0 0
M  V30 22 C -3.4641 3 0 0
M  V30 23 C -4.33013 -0.5 0 0
M  V30 24 C -5.19615 1.30174e-14 0 0
M  V30 25 C -6.06218 -0.5 0 0
M  V30 26 O -6.9282 1.74305e-14 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 5 23
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 21
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 20
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 1 13 14
M  V30 20 1 13 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 1 21 22
M  V30 25 2 23 24
M  V30 26 1 24 25
M  V30 27 1 25 26
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
白木香	Chinese Eaglewood	Aquilaria sinensis
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
苍术	Rhizome of Swordlike Atractylodes	Rhizoma Atractylodis
长毛风毛菊	Hawkweed-like Saussurea	Saussurea superba [Syn. Saussurea hieracioides ]
川党参	Szechwan Tangshen	Codonopsis tangshen
川乌	root of Common Monkshood	Radix Aconiti
刺五加	Manypr ickle Acanthopana x	Acanthopanax senticosus [Syn. Eleutherococcus sent
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba

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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