CAS号:21422-04-8-去甲软木花椒素 - Demethylsuberosin-科华智慧

1. 主信息

英文名:	Demethylsuberosin
中文名:	去甲软木花椒素
CAS编号:	21422-04-8
化学分子式：	C₁₄H₁₄O₃
化学分子量：	230.26 g/mol
SMILES：	CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
来源：	-
结构类型：	-
其它名称或标识：	7-demethylsuberosin

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%	720	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 31 32 0 0 0 0 0 0 0999 V2000 -3.1319 0.6312 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 2.9468 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.4887 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 0.6146 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.6041 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -0.5788 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -0.5683 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 1.7895 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 0.6015 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 1.7877 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.2770 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -0.7683 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -1.7796 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -1.7433 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -1.0343 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 -1.7854 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 -0.5058 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 1.5681 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -0.0822 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -1.4806 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 2.6972 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 0.9885 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -2.7009 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -2.6356 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -0.2520 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.0694 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -1.9890 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -1.9237 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -2.7713 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -1.5092 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 2.7619 -0.0748 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 8 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 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 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3

4.3 InChlKey

FIDUIAPDSKSUGO-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 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 -3.35842e-15 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 4.37236e-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 1.36002e-15 0 0
M  V30 15 O 0 -0 0 0
M  V30 16 O 3.4641 -5.82867e-15 0 0
M  V30 17 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 17
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 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
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
朝鲜当归	Gigantic Angelica	Angelica gigas
景天三七	Sedum Aizoon L.	-
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
梨花酒	Japanese Tachibana	Citrus tachibana
麻黄	Ephedra	Herba Ephedrae

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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