CAS号:14348-22-2-异珊瑚菜素 - Cnidilin-科华智慧

1. 主信息

英文名:	Cnidilin
中文名:	异珊瑚菜素
CAS编号:	14348-22-2
化学分子式：	C₁₇H₁₆O₅
化学分子量：	300.30 g/mol
SMILES：	CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C
来源：	珊瑚菜白芷宽叶羌活
结构类型：	香豆素类
其它名称或标识：	cnidilin

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%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	3840	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 38 40 0 0 0 0 0 0 0999 V2000 1.6814 -0.6255 0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.8216 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.0163 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -0.2996 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 4.3030 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -1.7090 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 -0.5373 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 0.7085 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -1.5882 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.7659 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -0.3734 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.1041 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.9537 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -3.7322 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -0.6663 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 3.1278 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 3.2180 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -0.7907 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 0.0331 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 -0.8985 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3558 -0.2671 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 1.2870 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -3.5916 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 1.9301 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -4.7677 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 -1.5493 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2139 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 4.0582 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 -1.6714 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -0.7353 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 -0.4336 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 -1.9686 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -0.3859 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 0.5516 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 -1.1863 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 1.2065 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 1.5095 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 2.1477 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 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

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4. 国际命名与标识

4.1 IUPAC Name

9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3

4.3 InChlKey

NNDOCYLWULORAM-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 C 4.33013 3.5 0 0
M  V30 3 C 3.4641 3 0 0
M  V30 4 C 2.59808 3.5 0 0
M  V30 5 O 1.73205 3 0 0
M  V30 6 C 1.73205 2 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 C 3.54913 1.80902 0 0
M  V30 9 C 4.13692 1 0 0
M  V30 10 O 3.54913 0.190983 0 0
M  V30 11 C 2.59808 0.5 0 0
M  V30 12 C 1.73205 5.55112e-16 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 2.22045e-16 2 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C -0.866025 0.5 0 0
M  V30 18 O -1.73205 -2.22045e-16 0 0
M  V30 19 O 0 -0 0 0
M  V30 20 O 1.73205 -1 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 C 4.33013 4.5 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 22
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 14
M  V30 8 2 6 7
M  V30 9 1 7 11
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 20
M  V30 17 1 13 19
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 1 20 21
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
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
北沙参	root of Coastal Glehnia	Radix Glehniae
川射干	Iridis Tectori Rhizoma	-
当归	root of Chinese Angelica	Radix Angelicae sinensis
藁本	Ligustici Rhizoma Et Radix	-
旱芹	Wildcelery	Apium graveolens
杭白芷	Taiwan Angelica Equivalent plant: Angelica dahuric	Angelica taiwaniana
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii

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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