CAS号:3804-70-4-二氢欧山芹醇 - Columbianetin-科华智慧

1. 主信息

英文名:	Columbianetin
中文名:	二氢欧山芹醇
CAS编号:	3804-70-4
化学分子式：	C₁₄H₁₄O₄
化学分子量：	246.26 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
来源：	-
结构类型：	香豆素类
其它名称或标识：	columbianetin columbianetin, (+-)-isomer columbianetin, (S)-isomer

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%	960	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 32 34 0 1 0 0 0 0 0999 V2000 -2.0260 -1.2355 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 0.5556 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.3010 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 2.5504 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 0.1381 0.5933 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5673 0.6045 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 1.0021 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -0.0568 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 -1.2985 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 2.0454 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 -0.3255 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 0.0326 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -2.4710 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -1.1268 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -2.3799 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -0.9963 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 1.4482 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 0.2124 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 0.1369 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 1.7517 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 1.4899 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 2.3639 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 2.1534 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 2.7503 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 -1.3401 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 0.0200 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 -0.3773 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -3.4365 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 0.8677 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -3.2933 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -1.8918 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 0.3179 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one

4.2 InChl

InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1

4.3 InChlKey

YRAQEMCYCSSHJG-NSHDSACASA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O

4.5 lsomeric SMILES

CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.63692 1.86603 0 0
M  V30 2 C 5.13692 1 0 0
M  V30 3 C 5.13692 -0 0 0
M  V30 4 C 4.13692 1 0 0
M  V30 5 C 3.54913 0.190983 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 O 3.54913 1.80902 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 C 0.866025 0.5 0 0
M  V30 12 C 1.73205 -3.33067e-16 0 0
M  V30 13 O 1.73205 -1 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 O 0.866025 -2.5 0 0
M  V30 16 C 3.88578e-16 -1 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O 6.00294 0.5 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 2 4
M  V30 4 1 2 18
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 2 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
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
蛇床子	Common Cnidium Fruit	Fructus Cnidii

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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