CAS号:84294-87-1-6,7-二甲氧基-2-（苯基乙基）色酮 - 4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)--科华智慧

1. 主信息

英文名:	4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)-
中文名:	6,7-二甲氧基-2-（苯基乙基）色酮
CAS编号:	84294-87-1
化学分子式：	C₁₉H₁₈O₄
化学分子量：	310.3 g/mol
SMILES：	COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC
来源：	土沉香
结构类型：	其他化合物
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%	1280	点击购买	2-8℃	现货	-
科华智慧	25mg	HPLC≥98%	3600	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 41 43 0 0 0 0 0 0 0999 V2000 0.6509 0.5713 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5145 -0.5291 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -2.3941 0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 3.4370 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 1.9260 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 1.4416 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.7892 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 1.2757 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 0.3401 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 -0.0270 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 2.7672 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 2.5693 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 0.9860 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -0.8939 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -0.2491 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -1.1871 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -0.9505 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -0.4261 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -2.3078 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -1.7833 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -2.7241 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -0.1739 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -3.4574 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 1.3822 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 2.9777 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 2.0295 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 1.6436 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 3.7085 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 1.7084 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -1.6253 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -0.6362 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 0.2968 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -3.0405 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -2.1074 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -3.7809 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -0.4665 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5743 0.9076 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4520 -0.7021 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -3.2065 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -4.3494 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -3.6742 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6,7-dimethoxy-2-(2-phenylethyl)chromen-4-one

4.2 InChl

InChI=1S/C19H18O4/c1-21-18-11-15-16(20)10-14(23-17(15)12-19(18)22-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3

4.3 InChlKey

MVQOWXHYPYRBOE-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -5.5 0 0
M  V30 2 O 6.06218 -4.5 0 0
M  V30 3 C 5.19615 -4 0 0
M  V30 4 C 4.33013 -4.5 0 0
M  V30 5 C 3.4641 -4 0 0
M  V30 6 C 3.4641 -3 0 0
M  V30 7 C 4.33013 -2.5 0 0
M  V30 8 C 5.19615 -3 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 O 5.19615 -1 0 0
M  V30 11 C 3.4641 -1 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 O 2.59808 -2.5 0 0
M  V30 14 C 1.73205 -1 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 2.54554e-15 -1 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 -3.10862e-15 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O 4.33013 -5.5 0 0
M  V30 23 C 3.4641 -6 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 1 4 22
M  V30 7 2 5 6
M  V30 8 1 6 13
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 9 11
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 2 20 21
M  V30 25 1 22 23
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
白木香	Chinese Eaglewood	Aquilaria sinensis
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
九里香	Common Jasminorange Equivalent plant: Murraya pani	Murraya paniculata [Syn. Chalcas paniculata]
乌药	Combined Spicebush Root	Radix Linderae

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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