CAS号:2543-94-4-珊瑚菜素 - Phellopterin-科华智慧

1. 主信息

英文名:	Phellopterin
中文名:	珊瑚菜素
CAS编号:	2543-94-4
化学分子式：	C₁₇H₁₆O₅
化学分子量：	300.30 g/mol
SMILES：	CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
来源：	白芷飞龙掌血
结构类型：	香豆素类
其它名称或标识：	phellopterin

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%	1200	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 0.4822 -2.9457 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.7798 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 1.7961 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 0.0500 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 4.0595 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -1.4524 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.6198 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 0.9401 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.5719 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.7093 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.1452 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -2.7623 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 2.3129 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 -3.6288 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 -0.9157 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 3.3303 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.1156 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -1.1648 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 -0.4438 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 0.1785 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 -0.8622 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 0.8001 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 -3.0406 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 2.5126 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -4.7049 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -1.7786 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -0.0266 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 4.3552 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -2.0513 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 0.4025 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 0.9940 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -0.7592 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 -1.0585 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5270 -0.0694 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -1.7710 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 0.6476 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 1.1060 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 1.6368 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 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 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 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

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

4.2 InChl

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

4.3 InChlKey

BMLZFLQMBMYVHG-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)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 -0.0850311 -4.19098 0 0
M  V30 2 C -0.0850311 -3.19098 0 0
M  V30 3 C -0.951057 -2.69098 0 0
M  V30 4 C -0.951057 -1.69098 0 0
M  V30 5 O -1.81708 -1.19098 0 0
M  V30 6 C -1.81708 -0.190983 0 0
M  V30 7 C -0.951057 0.309017 0 0
M  V30 8 C -0.951057 1.30902 0 0
M  V30 9 C -1.81708 1.80902 0 0
M  V30 10 C -2.68311 1.30902 0 0
M  V30 11 C -2.68311 0.309017 0 0
M  V30 12 O -3.54913 -0.190983 0 0
M  V30 13 C -4.41516 0.309017 0 0
M  V30 14 O -5.28118 -0.190983 0 0
M  V30 15 C -4.41516 1.30902 0 0
M  V30 16 C -3.54913 1.80902 0 0
M  V30 17 O -1.81708 2.80902 0 0
M  V30 18 C -2.68311 3.30902 0 0
M  V30 19 C -6.66134e-16 1.61803 0 0
M  V30 20 C 0.587785 0.809017 0 0
M  V30 21 O 0 0 0 0
M  V30 22 C 0.780994 -2.69098 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 11
M  V30 8 2 6 7
M  V30 9 1 7 21
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 19
M  V30 13 1 9 10
M  V30 14 1 9 17
M  V30 15 1 10 16
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 13 15
M  V30 21 2 15 16
M  V30 22 1 17 18
M  V30 23 2 19 20
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
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
大叶牛防风	Giant Hogweed	Heracleum mantegazzianum
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
飞龙掌血	AsiaticTodda lia	Toddalia asiatica
贯叶金丝桃	Herbahypericiperforati	-
光华当归	Glabrate Angelica	Angelica glabra
杭白芷	Taiwan Angelica Equivalent plant: Angelica dahuric	Angelica taiwaniana
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense

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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