CAS号:56684-87-8-山药素Ⅲ - batatasin III-科华智慧

1. 主信息

英文名:	batatasin III
中文名:	山药素Ⅲ
CAS编号:	56684-87-8
化学分子式：	C₁₅H₁₆O₃
化学分子量：	244.28 g/mol
SMILES：	COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
来源：	白及
结构类型：	二苯乙烯类
其它名称或标识：	-

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≥98%	1800	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 34 35 0 0 0 0 0 0 0999 V2000 4.1657 -2.0424 -0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 2.7305 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -2.0464 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 0.3063 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 0.3154 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 0.3196 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 0.3239 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -0.8822 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.5336 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -0.8800 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 1.5360 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -0.8699 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 1.5459 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 0.3442 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -0.8719 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 1.5441 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 0.3402 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -3.2468 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 -0.5722 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 1.1706 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.5538 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 1.1859 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -1.7943 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 2.4716 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -1.8282 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 2.4807 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 0.3466 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 2.4878 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 0.3604 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 2.5517 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -3.3326 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -3.3494 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -4.0802 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0527 -1.8534 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol

4.2 InChl

InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3

4.3 InChlKey

VYQXIUVIYICVCM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 1.5 0 0
M  V30 2 O -6.06218 0.5 0 0
M  V30 3 C -5.19615 5.66214e-15 0 0
M  V30 4 C -4.33013 0.5 0 0
M  V30 5 C -3.4641 3.9968e-15 0 0
M  V30 6 C -3.4641 -1 0 0
M  V30 7 C -4.33013 -1.5 0 0
M  V30 8 C -5.19615 -1 0 0
M  V30 9 O -4.33013 -2.5 0 0
M  V30 10 C -2.59808 0.5 0 0
M  V30 11 C -1.73205 2.33147e-15 0 0
M  V30 12 C -0.866025 0.5 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -8.60566e-16 2 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 0.866025 0.5 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O -1.29085e-15 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 5 10
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 14 18
M  V30 18 1 15 16
M  V30 19 2 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
白及	Bletilla Striata (Thunb.Ex A.Murray)Rchb.F.	-
南蛇藤果	Celastri Orbiculati Fructus	-
山药	Common Yam Rhizome	Rhizoma Dioscoreae
手掌参	Conic Gymnadenia Equivalent plant: Coeloglossum vi	Gymnadenia conopsea

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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