CAS号:99-18-3-野黑樱苷 - Prunasin-科华智慧

1. 主信息

英文名:	Prunasin
中文名:	野黑樱苷
CAS编号:	99-18-3
化学分子式：	C₁₄H₁₇NO₆
化学分子量：	295.29 g/mol
SMILES：	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	(R)-prunasin benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)- mandelonitrile-beta-glucoside prulaurasin prunasin

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	5mg	HPLC≥96%	2160	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥96%	7920	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 38 39 0 1 0 0 0 0 0999 V2000 1.6433 -1.0526 0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -0.5146 1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 2.7104 0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.9934 -0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 2.2338 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -2.9397 -1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -3.0857 1.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 1.7046 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4382 0.5607 -0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1969 1.2217 0.9118 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7366 -0.6580 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6343 -0.0494 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6792 -1.8517 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -1.2044 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4218 -0.2096 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -2.2546 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.4376 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 0.9107 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 0.4805 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 1.8287 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 1.6135 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 2.1773 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 0.3000 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 1.0510 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -0.4331 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 0.1922 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -2.1636 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -1.6331 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 2.9872 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 1.2210 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 3.0414 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 -1.7083 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -3.1213 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -1.3173 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 1.0895 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 0.3127 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 2.7085 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 2.3277 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 16 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

4.2 InChl

InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1

4.3 InChlKey

ZKSZEJFBGODIJW-GMDXDWKASA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

补充中

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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
槲寄生	Colored Mistletoe Herb	Herba Visci
黄精	Rhizome of Fragrant Solomonseal	Rhizoma Polygoti
箭紫苏叶	Acute Common Perilla Leaf	Perilla frutescens var. acuta [Syn. Perilla frutes
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
欧洲蕨	Bracken	Pteridium aquilinum
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
蕤仁	Hedge Prinsepia Nut	Nux Prinsepiae
桃仁	Peach Seed	Semen Persicae
乌梅	Smoked Plum	Fructus Mume
五爪龙	Cairo Morningglory	Ipomoea cairica [Syn. Ipomoea palmata ]

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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