CAS号:42123-27-3-去氢鬼臼毒素 - Tetradehydropodophyllotoxin-科华智慧

1. 主信息

英文名:	Tetradehydropodophyllotoxin
中文名:	去氢鬼臼毒素
CAS编号:	42123-27-3
化学分子式：	C₂₂H₁₈O₈
化学分子量：	410.4 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1600	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 48 52 0 0 0 0 0 0 0999 V2000 -0.3525 -4.2712 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 3.6882 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 2.7227 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -2.4018 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -2.9845 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 0.6742 -2.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 1.0348 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 1.3595 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -0.6739 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 0.1601 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -2.0377 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -2.6035 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -0.4166 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -1.8110 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -4.0688 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -0.1459 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 1.5531 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 0.4184 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -3.0956 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 2.3310 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 1.7806 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 0.1960 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 0.0140 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 3.9293 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.5205 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 0.7028 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 0.8650 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.4325 -2.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 2.3728 2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.6200 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -4.4546 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -4.5904 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 2.0473 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 0.0467 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 0.0715 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -0.2517 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 4.5794 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2778 4.4454 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -1.7976 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -0.6773 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -0.1545 -3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.3048 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 2.5791 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 3.0872 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 2.4847 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 0.7103 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 -0.4441 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 1.0473 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 22 26 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

4.2 InChl

InChI=1S/C22H18O8/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/h4-7,23H,8-9H2,1-3H3

4.3 InChlKey

HSSDVCMYTACNSM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.54913 4.19098 0 0
M  V30 2 O 3.54913 3.19098 0 0
M  V30 3 C 2.68311 2.69098 0 0
M  V30 4 C 2.68311 1.69098 0 0
M  V30 5 C 1.81708 1.19098 0 0
M  V30 6 C 0.951057 1.69098 0 0
M  V30 7 C 0.951057 2.69098 0 0
M  V30 8 C 1.81708 3.19098 0 0
M  V30 9 O 1.81708 4.19098 0 0
M  V30 10 C 0.951057 4.69098 0 0
M  V30 11 O 0.0850311 3.19098 0 0
M  V30 12 C 0.0850311 4.19098 0 0
M  V30 13 C 1.81708 0.190983 0 0
M  V30 14 C 0.951057 -0.309017 0 0
M  V30 15 C 0.951057 -1.30902 0 0
M  V30 16 C 1.81708 -1.80902 0 0
M  V30 17 C 2.68311 -1.30902 0 0
M  V30 18 C 3.54913 -1.80902 0 0
M  V30 19 C 4.41516 -1.30902 0 0
M  V30 20 C 4.41516 -0.309017 0 0
M  V30 21 C 3.54913 0.190983 0 0
M  V30 22 C 2.68311 -0.309017 0 0
M  V30 23 O 5.36621 4.44089e-15 0 0
M  V30 24 C 5.954 -0.809017 0 0
M  V30 25 O 5.36621 -1.61803 0 0
M  V30 26 O 1.81708 -2.80902 0 0
M  V30 27 C 1.88738e-15 -1.61803 0 0
M  V30 28 O -0.587785 -0.809017 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 O -0.309017 0.951057 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 22
M  V30 15 2 13 14
M  V30 16 1 14 29
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 27
M  V30 20 1 16 17
M  V30 21 1 16 26
M  V30 22 1 17 22
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 19 25
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 1 20 23
M  V30 29 2 21 22
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 2 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
独一味	Common Lamiophlomis	Lamiophlomis rotata [Syn. Phlomis rotata ]
鬼臼	Common Dysosma	Dysosma versipellis [Syn. Podophyllum versipelle ]
六角莲	Sixangular Dysosma Equivalent plant: Dysosma veitc	Dysosma pleiantha [Syn. Podophyllum pleianthum]
山荷叶	Japanese Umbrellaleaf	Diphylleia grayi
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