CAS号:138-52-3-水杨苷 - Salicin-科华智慧

1. 主信息

英文名:	Salicin
中文名:	水杨苷
CAS编号:	138-52-3
化学分子式：	C₁₃H₁₈O₇
化学分子量：	286.28 g/mol
SMILES：	C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
来源：	半边莲白茅泥胡菜银中杨白柳
结构类型：	其他化合物
其它名称或标识：	salicin salicyl alcohol glucoside

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%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	336	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%	40	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%	144	点击购买	2-8℃	现货	-
科华智慧	100g	BR，98%	480	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 0.6148 0.5897 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -1.3637 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.5205 -0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 1.2052 0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -2.8744 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 3.2701 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 0.8001 -2.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -0.9069 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0382 0.5832 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7228 -1.5697 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7778 1.2566 0.4122 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5333 -0.7644 0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6865 2.7179 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.7735 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -0.2704 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -0.6826 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 0.3280 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -0.3613 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -0.0843 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2364 0.4210 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -1.0652 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 0.7081 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -1.6997 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 1.2235 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -0.8001 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 2.8138 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 3.3024 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -1.0689 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 1.1059 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -2.7805 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 2.7388 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -1.0876 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.7275 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -1.2473 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 -0.4261 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.0158 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 0.8864 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 0.9197 -1.9773 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 28 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 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-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

4.3 InChlKey

NGFMICBWJRZIBI-UJPOAAIJSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC=C(C(=C1)CO)O[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 20 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -1.5 0 0
M  V30 2 C 3.4641 -2 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 2.59808 -0.5 0 0
M  V30 5 C 3.4641 -0 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 3.4641 1 0 0
M  V30 8 O 2.59808 1.5 0 0
M  V30 9 O 1.73205 -4.44089e-16 0 0
M  V30 10 C 0.866025 -0.5 0 0
M  V30 11 C 0.866025 -1.5 0 0
M  V30 12 C 7.77156e-16 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -0.866025 -0.5 0 0
M  V30 15 O -0 -0 0 0
M  V30 16 C -1.73205 6.66134e-16 0 0
M  V30 17 O -2.59808 -0.5 0 0
M  V30 18 O -1.73205 -2 0 0
M  V30 19 O 1.11022e-15 -3 0 0
M  V30 20 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 9
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 8
M  V30 10 1 9 10
M  V30 11 1 10 15
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 11 20
M  V30 15 1 12 13
M  V30 16 1 12 19
M  V30 17 1 13 14
M  V30 18 1 13 18
M  V30 19 1 14 15
M  V30 20 1 14 16
M  V30 21 1 16 17
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
白兰花	Bailan Flower	Michelia alba
半边莲	Chinese Lobelia Herb	Herba Lobeliae Chinensis
柽柳	Chinese Tamarisk Equivalent plant: Tamarix ramosis	Tamarix chinensis
虫白蜡	Cera Chinensis Wax	Ericerus pela
川赤芍	Veitch Peony	Paeonia veitchii
大青杨	Ussuri Poplar	Populus ussuriensis
大叶杨	Bigleaf Poplar	Populus lasiocarpa
河北杨	Hebei Poplar	Populus hopeiensis
厚朴	Officinal Magnolia Equivalent plant: Magnolia bilo	Magnolia officinalis
箭杆杨	Arrowshaft Poplar	Populus nigra var. thevestina

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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