CAS号:35178-20-2-异紫花前胡内酯异异戊烯酸酯 - Isopropylidenylacetyl-marmesin-科华智慧

1. 主信息

英文名:	Isopropylidenylacetyl-marmesin
中文名:	异紫花前胡内酯异异戊烯酸酯
CAS编号:	35178-20-2
化学分子式：	C₁₉H₂₀O₅
化学分子量：	328.4 g/mol
SMILES：	CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
来源：	-
结构类型：	-
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≥95%	1600	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 44 46 0 1 0 0 0 0 0999 V2000 -0.0245 1.3344 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 0.3020 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 -0.5331 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 0.7217 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.4238 1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.9177 -0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2238 1.7069 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 1.2803 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 0.8070 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 0.8423 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 2.3204 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 2.2895 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 0.3218 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 0.3975 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -0.1250 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -0.0814 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 -0.0416 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -0.6450 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -1.0685 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -1.5222 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -1.0317 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9241 -2.2620 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -3.7654 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2287 -1.7419 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 2.9920 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 2.0166 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 0.4258 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.4928 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 3.3055 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 1.6905 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.6481 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 2.4474 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 3.2776 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 0.2872 -2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.4226 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -0.6827 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 -1.4568 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -2.0197 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -4.1469 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 -4.1173 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 -4.2064 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 -0.6858 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 -1.8816 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 -2.2881 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 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 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate

4.2 InChl

InChI=1S/C19H20O5/c1-11(2)7-18(21)24-19(3,4)16-9-13-8-12-5-6-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3

4.3 InChlKey

PQCLZBCFLJVBGA-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.13692 -2.4641 0 0
M  V30 2 C -6.63692 -1.59808 0 0
M  V30 3 C -5.63692 -1.59808 0 0
M  V30 4 C -5.13692 -0.732051 0 0
M  V30 5 O -4.13692 -0.732051 0 0
M  V30 6 O -5.63692 0.133975 0 0
M  V30 7 C -5.13692 1 0 0
M  V30 8 C -5.13692 2 0 0
M  V30 9 C -6.00294 1.5 0 0
M  V30 10 C -4.13692 1 0 0
M  V30 11 C -3.54913 1.80902 0 0
M  V30 12 C -2.59808 1.5 0 0
M  V30 13 C -2.59808 0.5 0 0
M  V30 14 O -3.54913 0.190983 0 0
M  V30 15 C -1.73205 1.44329e-15 0 0
M  V30 16 C -0.866025 0.5 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.73205 2 0 0
M  V30 19 C 1.55431e-15 2 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 C 0.866025 0.5 0 0
M  V30 22 O 1.73205 -1.33227e-15 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C -7.13692 -0.732051 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 24
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 7 10
M  V30 11 1 10 14
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 18
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 2 15 16
M  V30 19 1 16 23
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 2 21 22
M  V30 26 1 21 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

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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