CAS号:7380-40-7-佛手柑素 - Bergamottin-科华智慧

1. 主信息

英文名:	Bergamottin
中文名:	佛手柑素
CAS编号:	7380-40-7
化学分子式：	C₂₁H₂₂O₄
化学分子量：	338.4 g/mol
SMILES：	CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
来源：	羌活
结构类型：	香豆素类
其它名称或标识：	5-geranoxypsoralen 8-geranyloxypsoralen bergamottin

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%	800	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 47 49 0 0 0 0 0 0 0999 V2000 0.1394 1.0296 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 -3.3498 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.2725 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 1.2590 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.0884 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.2172 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 2.4697 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.4019 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 1.9858 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.1515 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.3370 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.5773 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 1.8141 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -1.8837 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 2.2280 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -1.9012 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.7328 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.4047 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 1.2089 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -3.1877 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -0.9338 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 2.0080 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 0.9930 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.7008 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -1.7854 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 3.1259 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 3.0926 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 0.8167 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 1.7859 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 2.7139 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 1.2625 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.6381 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 2.8051 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -1.5034 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 2.5051 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 0.8992 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 1.4650 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 0.1334 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.4341 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -4.0623 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 2.9981 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -2.2405 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -1.0496 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -2.4275 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -2.5207 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 -1.2236 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.3268 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 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 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

4.3 InChlKey

DBMJZOMNXBSRED-OQLLNIDSSA-N

4.4 Canonical SMILES

CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C

4.5 lsomeric SMILES

CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.37907 -5.80902 0 0
M  V30 2 C 3.37907 -4.80902 0 0
M  V30 3 C 2.51305 -4.30902 0 0
M  V30 4 C 2.51305 -3.30902 0 0
M  V30 5 C 1.64702 -2.80902 0 0
M  V30 6 C 0.780994 -3.30902 0 0
M  V30 7 C -0.0850311 -2.80902 0 0
M  V30 8 C -0.951057 -3.30902 0 0
M  V30 9 O -1.81708 -2.80902 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 C -3.54913 -1.80902 0 0
M  V30 13 C -4.41516 -1.30902 0 0
M  V30 14 C -4.41516 -0.309017 0 0
M  V30 15 O -5.28118 0.190983 0 0
M  V30 16 O -3.54913 0.190983 0 0
M  V30 17 C -2.68311 -0.309017 0 0
M  V30 18 C -1.81708 0.190983 0 0
M  V30 19 C -0.951057 -0.309017 0 0
M  V30 20 C -0.951057 -1.30902 0 0
M  V30 21 C -9.4369e-16 -1.61803 0 0
M  V30 22 C 0.587785 -0.809017 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C 0.780994 -4.30902 0 0
M  V30 25 C 4.2451 -4.30902 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 25
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 24
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 20
M  V30 13 2 10 11
M  V30 14 1 11 17
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 19 23
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 22 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
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
宽叶羌活	Forbes Notopterygium	Notopterygium forbesii [Syn. Notopterygium franche
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