CAS号:51415-00-0-山药素I - Batatasin I-科华智慧

1. 主信息

英文名:	Batatasin I
中文名:	山药素I
CAS编号:	51415-00-0
化学分子式：	C₁₇H₁₆O₄
化学分子量：	284.31 g/mol
SMILES：	COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC
来源：	山药
结构类型：	-
其它名称或标识：	6-hydroxy-2,4,7-trimethoxyphenanthrene batatasin I

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%	6000	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 37 39 0 0 0 0 0 0 0999 V2000 -1.1648 -2.2633 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 0.4176 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 0.1921 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -2.2194 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 0.1646 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 0.1297 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 1.4161 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 1.3475 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -0.9852 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 2.5936 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 2.5599 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -1.0586 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 1.4841 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 1.3474 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 -0.9034 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 0.3319 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -1.0445 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 0.1590 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -2.9689 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7307 -0.8051 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.1050 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 3.5599 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 3.5011 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -2.0386 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 2.4479 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.2865 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -1.8374 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -2.0230 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -2.3459 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 -3.3236 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -3.8391 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -1.4577 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7939 -0.5489 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 -1.3092 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 0.1063 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 0.9684 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -0.8221 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 17 18 2 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,5,7-trimethoxyphenanthren-3-ol

4.2 InChl

InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3

4.3 InChlKey

KGYHMWVRKYFQQR-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 3 0 0
M  V30 2 O -3.4641 2 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -1.73205 2 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -0.866025 0.5 0 0
M  V30 7 C -1.73205 -1.55431e-15 0 0
M  V30 8 C -2.59808 0.5 0 0
M  V30 9 C -1.73205 -1 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 C 4.57895e-16 -1 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 C 1.73205 -1 0 0
M  V30 14 C 1.73205 6.66134e-16 0 0
M  V30 15 C 0.866025 0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O 2.59808 0.5 0 0
M  V30 18 O 2.59808 -1.5 0 0
M  V30 19 C 3.4641 -1 0 0
M  V30 20 O -3.58033e-15 2 0 0
M  V30 21 C 0.866025 1.5 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 20
M  V30 8 1 6 16
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 18
M  V30 19 1 14 15
M  V30 20 1 14 17
M  V30 21 2 15 16
M  V30 22 1 18 19
M  V30 23 1 20 21
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
南蛇藤果	Celastri Orbiculati Fructus	-
山药	Common Yam Rhizome	Rhizoma Dioscoreae

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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