CAS号:85026-55-7-络思 - (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
中文名:	络思
CAS编号:	85026-55-7
化学分子式：	C₁₅H₂₀O₆
化学分子量：	296.31 g/mol
SMILES：	C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	colophonium colophony pine resin pine tar resin pitch tar

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	10mg	HPLC≥98%	1024	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 41 42 0 1 0 0 0 0 0999 V2000 2.2635 -0.8403 0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.4966 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 2.4477 0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -0.1602 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 2.6673 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -3.4305 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.3937 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5114 0.0649 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5031 1.5653 0.0386 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6145 -1.0925 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7188 0.3160 -0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0382 -2.4125 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -0.6278 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.3781 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -0.3762 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -0.1503 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 0.4806 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 -0.5733 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 0.6944 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6359 -0.3594 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 0.2746 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.4795 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 0.1197 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 1.8067 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.2170 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 0.1871 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 -2.3706 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -2.6886 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 2.3026 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -0.2175 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 2.4726 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -1.5262 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.7993 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -3.1721 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -0.2264 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 -0.5642 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 0.8437 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -1.0697 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 1.1924 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 -0.6863 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9499 0.4423 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 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 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 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,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1

4.3 InChlKey

KHPCPRHQVVSZAH-GUNCLKARSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -3.5 0 0
M  V30 2 C 3.4641 -3 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 5.19615 -2 0 0
M  V30 6 C 5.19615 -3 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 C 3.4641 2.22045e-16 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 O 1.73205 -3.33067e-16 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 C 2.65599e-16 -2 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 O -0 -0 0 0
M  V30 17 C -1.73205 -5.55112e-16 0 0
M  V30 18 O -2.59808 -0.5 0 0
M  V30 19 O -1.73205 -2 0 0
M  V30 20 O -4.56904e-17 -3 0 0
M  V30 21 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 21
M  V30 16 1 13 14
M  V30 17 1 13 20
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
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
党参芦头	Rhizome of Pilose Asiabell	Rhizoma Codonopsis pilosulae
高丽参	Korea ginseng	Radix Ginseng Korea
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
猫爪草	Catclaw Buttercup Root	Radix Ranunculi Terti
明党参	Medicinal Changium	Changium smyrnioides
拳参	rhizome of Bistort	Rhizoma Bistortae

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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