CAS号:82-02-0-凯林 - Khellin-科华智慧

1. 主信息

英文名:	Khellin
中文名:	凯林
CAS编号:	82-02-0
化学分子式：	C₁₄H₁₂O₅
化学分子量：	260.24 g/mol
SMILES：	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	Khellin Visammin

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	20mg	HPLC≥98%	64	2~8℃	现货	-
科华智慧	100mg	≥98%	80	2~8℃	现货	-
科华智慧	250mg	≥98%	128	2~8℃	现货	-
科华智慧	1g	≥98%	320	2~8℃	现货	-
科华智慧	5g	≥98%	1440	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 33 0 0 0 0 0 0 0999 V2000 1.7802 1.4914 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 1.1406 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -2.7525 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 2.7786 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -2.5335 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -0.6509 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -0.7172 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 0.7335 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -1.3985 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 0.6613 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 1.4274 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -1.3272 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 -1.0864 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 0.8543 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.4653 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 0.0748 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 1.7846 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -3.5600 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 3.5449 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 -2.0769 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9331 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 0.2992 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 2.3005 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 2.5369 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 1.2598 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -3.5463 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -3.2207 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -4.5877 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 4.5659 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 3.5816 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 3.1442 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one

4.2 InChl

InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

4.3 InChlKey

HSMPDPBYAYSOBC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=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 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.28118 -1.80902 0 0
M  V30 2 C 4.41516 -1.30902 0 0
M  V30 3 C 4.41516 -0.309017 0 0
M  V30 4 C 3.54913 0.190983 0 0
M  V30 5 O 3.54913 1.19098 0 0
M  V30 6 C 2.68311 -0.309017 0 0
M  V30 7 C 1.81708 0.190983 0 0
M  V30 8 C 0.951057 -0.309017 0 0
M  V30 9 C 0.951057 -1.30902 0 0
M  V30 10 C 1.81708 -1.80902 0 0
M  V30 11 C 2.68311 -1.30902 0 0
M  V30 12 O 3.54913 -1.80902 0 0
M  V30 13 O 1.81708 -2.80902 0 0
M  V30 14 C 0.951057 -3.30902 0 0
M  V30 15 O 4.44089e-16 -1.61803 0 0
M  V30 16 C -0.587785 -0.809017 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O 1.81708 1.19098 0 0
M  V30 19 C 0.951057 1.69098 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 18
M  V30 11 1 8 17
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 9 15
M  V30 15 2 10 11
M  V30 16 1 10 13
M  V30 17 1 11 12
M  V30 18 1 13 14
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 18 19
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
香附	rhizome of Nutgrass Galingale	Rhizoma Cyperi

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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