CAS号:30358-88-4-3'-O-乙酰基亥茅酚 - [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate-科华智慧

1. 主信息

英文名:	[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
中文名:	3'-O-乙酰基亥茅酚
CAS编号:	30358-88-4
化学分子式：	C₁₇H₁₈O₆
化学分子量：	318.32 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C)(C)C)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	98%	2880	2-8℃	现货	-
科华智慧	10mg	98%	4960	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 1 0 0 0 0 0999 V2000 1.0466 2.1310 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -0.0629 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 1.2820 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -2.4029 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -2.7215 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -1.8688 -1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.7342 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 0.3191 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7151 -0.7058 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -0.1862 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.1806 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.8820 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 2.7545 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -1.0754 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.6498 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -0.5988 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 0.7584 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -1.5179 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 -1.2969 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 0.4189 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 -0.9050 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -1.8725 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 1.1041 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 0.3368 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.9529 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -1.6390 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 2.9036 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 1.2286 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 1.6570 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 2.7200 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 3.7770 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 2.5768 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 2.7107 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -2.9099 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 -1.5541 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.9754 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2874 -1.2305 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -2.8633 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 1.6097 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 1.8530 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 0.4033 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 23 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

[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

4.2 InChl

InChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1

4.3 InChlKey

ZHMBJOBSCRAOAO-AWEZNQCLSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C)(C)C)O

4.5 lsomeric SMILES

CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)OC(=O)C)(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 2 0 0
M  V30 2 C 4.33013 1.5 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 3.4641 2.22045e-16 0 0
M  V30 5 O 3.4641 -1 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 1.73205 4.44089e-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 2.59808 1.5 0 0
M  V30 12 O 3.4641 2 0 0
M  V30 13 O 2.22045e-16 2 0 0
M  V30 14 C -0.866025 1.5 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O -1.73205 -3.33067e-16 0 0
M  V30 18 C -2.59808 0.5 0 0
M  V30 19 O -2.59808 1.5 0 0
M  V30 20 C -3.4641 -1.33227e-15 0 0
M  V30 21 C -1.36603 2.36603 0 0
M  V30 22 C -1.86603 1.5 0 0
M  V30 23 O 1.73205 -1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 23
M  V30 11 1 8 16
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 13
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 21
M  V30 20 1 14 22
M  V30 21 1 15 16
M  V30 22 1 15 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 18 20
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
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae

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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