CAS号:477-48-5-苦鬼臼脂毒酮 - Picropodopyllotoxone-科华智慧

1. 主信息

英文名:	Picropodopyllotoxone
中文名:	苦鬼臼脂毒酮
CAS编号:	477-48-5
化学分子式：	C₂₂H₂₀O₈
化学分子量：	412.4 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1600	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 50 54 0 1 0 0 0 0 0999 V2000 2.2172 3.8342 -0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 1.4341 2.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.8595 -2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 -3.3120 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -2.8502 0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -0.4865 2.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 -0.8327 -2.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -1.1291 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 2.2200 -0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9647 2.3782 0.9956 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2938 0.7787 -0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4123 -0.1470 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 3.7353 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 1.3164 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 0.1127 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 2.9674 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 0.2659 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 -1.3092 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.7693 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -2.1558 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -0.0524 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.1213 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -1.8924 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.3476 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -0.5213 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -0.6691 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -3.7464 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -1.7457 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 0.2117 -2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 -0.2685 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 2.8083 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 2.3897 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 0.8100 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 4.5531 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 3.8574 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -1.5384 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -0.5895 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.0588 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 0.3357 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -3.8285 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 -4.7357 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -1.7038 4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -1.9493 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -2.5489 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.5809 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -0.1936 -3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 1.0329 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 0.7884 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 -0.5401 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -0.4157 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 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 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione

4.2 InChl

InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1

4.3 InChlKey

ISCQYPPCSYRZOT-MJXNMMHHSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.81708 -5.80902 0 0
M  V30 2 O 1.81708 -4.80902 0 0
M  V30 3 C 2.68311 -4.30902 0 0
M  V30 4 C 2.68311 -3.30902 0 0
M  V30 5 C 3.54913 -2.80902 0 0
M  V30 6 C 4.41516 -3.30902 0 0
M  V30 7 C 4.41516 -4.30902 0 0
M  V30 8 C 3.54913 -4.80902 0 0
M  V30 9 O 3.54913 -5.80902 0 0
M  V30 10 C 4.41516 -6.30902 0 0
M  V30 11 O 5.28118 -4.80902 0 0
M  V30 12 C 5.28118 -5.80902 0 0
M  V30 13 C 3.54913 -1.80902 0 0
M  V30 14 C 4.41516 -1.30902 0 0
M  V30 15 C 4.41516 -0.309017 0 0
M  V30 16 C 5.36621 2.22045e-16 0 0
M  V30 17 O 5.954 -0.809017 0 0
M  V30 18 C 5.36621 -1.61803 0 0
M  V30 19 O 5.67523 -2.56909 0 0
M  V30 20 C 3.54913 0.190983 0 0
M  V30 21 O 3.54913 1.19098 0 0
M  V30 22 C 2.68311 -0.309017 0 0
M  V30 23 C 1.81708 0.190983 0 0
M  V30 24 C 0.951057 -0.309017 0 0
M  V30 25 C 0.951057 -1.30902 0 0
M  V30 26 C 1.81708 -1.80902 0 0
M  V30 27 C 2.68311 -1.30902 0 0
M  V30 28 O -6.66134e-16 -1.61803 0 0
M  V30 29 C -0.587785 -0.809017 0 0
M  V30 30 O 0 0 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 2 5 6
M  V30 7 1 5 13
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 11 12
M  V30 14 1 13 27
M  V30 15 1 13 14
M  V30 16 1 14 18
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 20
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 22 27
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 1 24 30
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 1 25 28
M  V30 32 2 26 27
M  V30 33 1 28 29
M  V30 34 1 29 30
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	-
白八角莲	White Dysosma	Dysosma majorensis
叉子圆柏	Savin Juniper	Juniperus sabina
多花八角莲	Manyflower Dysosma	Dysosma aurantiocaulis
六角莲	Sixangular Dysosma Equivalent plant: Dysosma veitc	Dysosma pleiantha [Syn. Podophyllum pleianthum]
桃儿七	Common Sinopodophyllm	Podophyllum emodii
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