CAS号:7437-55-0-8-香叶草氧基补骨脂素 - Xanthotoxol geranyl ether-科华智慧

1. 主信息

英文名:	Xanthotoxol geranyl ether
中文名:	8-香叶草氧基补骨脂素
CAS编号:	7437-55-0
化学分子式：	C₂₁H₂₂O₄
化学分子量：	338.4 g/mol
SMILES：	CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C
来源：	蛇床子独活
结构类型：	-
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	5mg	HPLC≥98%	1280	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 0.3904 0.9752 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.6848 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -1.7156 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -3.8370 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 2.4691 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.5039 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 1.3394 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 0.9031 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 1.9067 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 -0.8432 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 1.4305 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -1.3393 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.4656 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 1.3962 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 1.9011 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 2.0624 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 0.2846 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 1.3549 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -2.7624 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 3.1126 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -1.0328 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -3.5756 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -3.0789 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 -2.0379 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -1.6362 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 3.2867 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 2.9212 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 1.1019 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 1.9255 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -0.8301 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 2.2093 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 0.5498 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 2.3461 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 2.1239 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 0.5870 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 1.9877 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 0.3442 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 1.3221 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -3.1515 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 4.1714 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -4.6372 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.5654 2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -2.6293 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -2.7176 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -2.3341 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -2.1908 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 -0.9059 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 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 21 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 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

9-[(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)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

4.3 InChlKey

SOVNCTNQAWWYAQ-OQLLNIDSSA-N

4.4 Canonical SMILES

CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C

4.5 lsomeric SMILES

CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/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 6.9282 -4 0 0
M  V30 2 C 6.9282 -3 0 0
M  V30 3 C 6.06218 -2.5 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 C 5.19615 -1 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 3.4641 -1 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 1.73205 -6.93889e-16 0 0
M  V30 11 C 0.866025 0.5 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 C 1.73205 2 0 0
M  V30 14 C 2.59808 1.5 0 0
M  V30 15 C 2.59808 0.5 0 0
M  V30 16 O 3.54913 0.190983 0 0
M  V30 17 C 4.13692 1 0 0
M  V30 18 C 3.54913 1.80902 0 0
M  V30 19 C 4.71845e-16 2 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 O -1.73205 -3.88578e-16 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C 4.33013 -2.5 0 0
M  V30 25 C 7.79423 -2.5 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 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 15
M  V30 13 2 10 11
M  V30 14 1 11 23
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 19
M  V30 18 1 13 14
M  V30 19 1 14 18
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 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
胡萝卜	Carrot	Daucus carota var. sativa
胡萝卜子	Carrot Seed	Daucus carota var. sativa
黄蒿	Virg ate Wormwood	Artemisia scoparia [Syn. Artemisia capillaris var.
苦丁茶	Ilicis Cornutae Folium Immayuri	-
玫瑰花	Rose Flower	Flos Rosae Rugosae
柠檬	Lemon Equivalent plant: Citrus limonia	Citrus limon
柠檬皮	Lemon Pericarp Equivalent plant: Citrus limonia	Citrus limon
女贞子	fruit of Glossy privet	Fructus Ligustri lucidi
生姜	Fresh Ginger	Rhizoma Zingiberis Recens
天名精	Common Carpesium	Carpesium abrotanoides

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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