CAS号:19186-35-7-去氧鬼臼毒素，去氧鬼臼脂素

1. 主信息

英文名:	Deoxypodophyllotoxin
中文名:	去氧鬼臼毒素，去氧鬼臼脂素
CAS编号:	19186-35-7
化学分子式：	C₂₂H₂₂O₇
化学分子量：	398.4 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
来源：	合成化合物
结构类型：	-
其它名称或标识：	deoxypicropodophyllin deoxypodophyllotoxin deoxypodophyllotoxin, (5alpha,5aalpha,8aalpha)-(+-)-isomer deoxypodophyllotoxin, (5alpha,5aalpha,8abeta)-(+-)-isomer deoxypodophyllotoxin, (5R-(5alpha,5aalpha,8aalpha))-isomer

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	5mg	HPLC≥98%	1840	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 51 55 0 1 0 0 0 0 0999 V2000 -1.2503 -3.9571 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -3.0532 1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 2.2535 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 1.3314 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 0.8594 1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 2.2241 -2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 2.3808 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -2.4379 0.4281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4907 -2.4750 -1.0448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2757 -1.0217 1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9719 -2.2068 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.4430 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -3.8341 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.9858 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -3.1414 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -0.1176 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 0.6627 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -0.4193 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 1.1911 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 0.6658 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 0.6423 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -0.0458 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 0.7957 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 1.4838 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 1.5605 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 2.3387 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -0.0574 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 2.0873 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 3.7187 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -3.1021 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -1.7363 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.0963 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -2.0637 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -3.0651 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -3.8951 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 -4.6576 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 1.0932 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.8249 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.5560 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -0.6218 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 2.2301 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 3.3270 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 0.0995 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 0.1201 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 -1.0891 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 1.0713 -3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.4240 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 2.7510 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 4.2370 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 3.7280 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 4.2451 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 26 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 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1

4.3 InChlKey

ZGLXUQQMLLIKAN-SVIJTADQSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
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 3.55271e-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 C 2.10942e-15 -1.61803 0 0
M  V30 27 O -0.587785 -0.809017 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 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 1 13 14
M  V30 16 1 14 28
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 26
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 25
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 26 27
M  V30 32 1 27 28
M  V30 33 2 28 29
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	-
峨参	Woodland Beakchervil	Anthriscus sylvestris
鬼臼	Common Dysosma	Dysosma versipellis [Syn. Podophyllum versipelle ]
骆驼蓬	Common Peganum	Peganum harmala

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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