CAS号:117669-31-5-4’-去甲基去氢鬼臼毒素 - 4'-Demethyldehydropodophyllotoxin-科华智慧

1. 主信息

英文名:	4'-Demethyldehydropodophyllotoxin
中文名:	4’-去甲基去氢鬼臼毒素
CAS编号:	117669-31-5
化学分子式：	C₂₁H₁₆O₈
化学分子量：	396.3 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
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	20mg	HPLC≥98%	640	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 45 49 0 0 0 0 0 0 0999 V2000 -0.3438 -4.3317 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 2.8996 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 -2.2602 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -3.1402 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 0.6072 -2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 0.6070 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 1.0468 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -2.0795 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -2.5823 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 -0.3419 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.7309 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -4.0558 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 0.5518 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 1.9061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -0.0457 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -0.0457 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 4.0681 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 0.3955 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 0.3957 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 0.6162 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.9130 -2.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 1.9128 2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -4.4890 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -4.4888 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 0.2325 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -0.2164 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -0.2163 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 4.6649 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 4.6653 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 -1.6540 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 1.1043 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 2.1586 -3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 1.9249 -3.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 2.6593 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 2.1438 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 2.6655 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 1.9334 3.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 19 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 38 1 0 0 0 0 5 20 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 39 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 20 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 30 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H16O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,22-23H,7-8H2,1-2H3

4.3 InChlKey

BBMUNWUDCBRTKC-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)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 29 33 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 O 0.0850311 3.19098 0 0
M  V30 11 C 0.0850311 4.19098 0 0
M  V30 12 C 1.81708 0.190983 0 0
M  V30 13 C 0.951057 -0.309017 0 0
M  V30 14 C 0.951057 -1.30902 0 0
M  V30 15 C 1.81708 -1.80902 0 0
M  V30 16 C 2.68311 -1.30902 0 0
M  V30 17 C 3.54913 -1.80902 0 0
M  V30 18 C 4.41516 -1.30902 0 0
M  V30 19 C 4.41516 -0.309017 0 0
M  V30 20 C 3.54913 0.190983 0 0
M  V30 21 C 2.68311 -0.309017 0 0
M  V30 22 O 5.36621 5.77316e-15 0 0
M  V30 23 C 5.954 -0.809017 0 0
M  V30 24 O 5.36621 -1.61803 0 0
M  V30 25 O 1.81708 -2.80902 0 0
M  V30 26 C 2.66454e-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 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 21
M  V30 14 2 12 13
M  V30 15 1 13 28
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 26
M  V30 19 1 15 16
M  V30 20 1 15 25
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 18 24
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 1 19 22
M  V30 28 2 20 21
M  V30 29 1 22 23
M  V30 30 1 23 24
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
鬼臼	Common Dysosma	Dysosma versipellis [Syn. Podophyllum versipelle ]
六角莲	Sixangular Dysosma Equivalent plant: Dysosma veitc	Dysosma pleiantha [Syn. Podophyllum pleianthum]

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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