CAS号:581-31-7-软木花椒素 - Suberosin-科华智慧

1. 主信息

英文名:	Suberosin
中文名:	软木花椒素
CAS编号:	581-31-7
化学分子式：	C₁₅H₁₆O₃
化学分子量：	244.28 g/mol
SMILES：	CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
来源：	-
结构类型：	-
其它名称或标识：	suberosin

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%	384	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 -3.1786 0.4778 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 2.6751 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -0.5853 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.4269 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.4043 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -0.7060 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 1.5652 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -0.7075 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 0.4374 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 1.5751 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.0880 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -1.1727 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -1.8570 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -1.8109 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -1.6065 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -2.0608 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 -0.6119 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.6448 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 1.4055 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -0.1671 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -1.5914 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 2.4558 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 0.5268 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -2.7493 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -2.6661 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -0.9133 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -1.6466 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 -2.5977 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -2.0679 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -3.1021 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -1.7653 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 4.3042 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 3.1802 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 4.2447 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one

4.2 InChl

InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3

4.3 InChlKey

RSZDAYHEZSRVHS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C

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 5.19615 3 0 0
M  V30 2 C 5.19615 2 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 3.4641 2 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 1.73205 -3.88578e-16 0 0
M  V30 8 C 0.866025 0.5 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 1.73205 2 0 0
M  V30 11 C 2.08765e-15 2 0 0
M  V30 12 C -0.866025 1.5 0 0
M  V30 13 C -0.866025 0.5 0 0
M  V30 14 O -1.73205 1.05471e-15 0 0
M  V30 15 O 0 -0 0 0
M  V30 16 O 3.4641 5.55112e-16 0 0
M  V30 17 C 3.4641 -1 0 0
M  V30 18 C 6.06218 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 18
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 16
M  V30 10 2 7 8
M  V30 11 1 8 15
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 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
白花丹	Whiteflower Leadword	Plumbago zeylanica
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
白芷叶	Folium Angelicae duhuricae	-
花椒	Pricklyash Peel	Pericarpium Zanthoxyli

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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