CAS号:22055-22-7-山荷叶素 - Diphyllin-科华智慧

1. 主信息

英文名:	Diphyllin
中文名:	山荷叶素
CAS编号:	22055-22-7
化学分子式：	C₂₁H₁₆O₇
化学分子量：	380.3 g/mol
SMILES：	COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
来源：	山荷
结构类型：	其他酚类化合物
其它名称或标识：	9-(13-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one diphyllin

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%	1008	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 48 0 0 0 0 0 0 0999 V2000 0.8235 4.2640 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 2.9494 -0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -1.5888 -1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 -2.0227 0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -3.3680 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 -1.9143 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 2.7250 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.7143 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 2.0934 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 2.8275 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 0.0465 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 0.7940 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 2.1971 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 0.0009 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 4.2626 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 3.0029 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -1.3519 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.1114 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 -0.4243 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -2.0090 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -1.2798 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -0.2495 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -1.0981 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 -1.3460 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.9339 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -2.1727 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -4.1052 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -2.1249 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 4.7045 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 4.8352 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -1.9656 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 0.6310 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -0.2386 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.0848 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.1313 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 2.5032 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 -1.6954 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -3.2415 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -3.8567 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -5.1707 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -3.9037 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6298 -1.1679 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 -2.7456 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3317 -2.6457 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 22 25 2 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

4.2 InChl

InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3

4.3 InChlKey

VMEJANRODATDOF-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.14721 -3.30902 0 0
M  V30 2 O -5.28118 -2.80902 0 0
M  V30 3 C -5.28118 -1.80902 0 0
M  V30 4 C -6.14721 -1.30902 0 0
M  V30 5 C -6.14721 -0.309017 0 0
M  V30 6 C -5.28118 0.190983 0 0
M  V30 7 C -4.41516 -0.309017 0 0
M  V30 8 C -4.41516 -1.30902 0 0
M  V30 9 C -3.54913 0.190983 0 0
M  V30 10 C -3.54913 1.19098 0 0
M  V30 11 C -4.41516 1.69098 0 0
M  V30 12 C -5.28118 1.19098 0 0
M  V30 13 O -6.14721 1.69098 0 0
M  V30 14 C -4.20725 2.66913 0 0
M  V30 15 O -3.21272 2.77366 0 0
M  V30 16 C -2.80599 1.86011 0 0
M  V30 17 O -1.82784 1.6522 0 0
M  V30 18 C -2.68311 -0.309017 0 0
M  V30 19 C -1.81708 0.190983 0 0
M  V30 20 C -0.951057 -0.309017 0 0
M  V30 21 C -0.951057 -1.30902 0 0
M  V30 22 C -1.81708 -1.80902 0 0
M  V30 23 C -2.68311 -1.30902 0 0
M  V30 24 O -7.77156e-16 -1.61803 0 0
M  V30 25 C 0.587785 -0.809017 0 0
M  V30 26 O 0 0 0 0
M  V30 27 O -7.01323 -1.80902 0 0
M  V30 28 C -7.87926 -1.30902 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 27
M  V30 7 2 5 6
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 9 18
M  V30 14 1 10 16
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 14
M  V30 18 1 12 13
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 26
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 22 23
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 27 28
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
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
鬼臼	Common Dysosma	Dysosma versipellis [Syn. Podophyllum versipelle ]
爵床	Creeping Rostellularia	Rostellularia procumbens [Syn. Justicia procumbens
落花生	Peanut	Arachis hypogaea
山荷叶	Japanese Umbrellaleaf	Diphylleia grayi
窝儿七	Chinese Umbrellaleaf Equivalent plant: Diphylleia	Diphylleia sinensis

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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