CAS号:518-28-5-鬼臼毒素 - Podofilox-科华智慧

1. 主信息

英文名:	Podofilox
中文名:	鬼臼毒素
CAS编号:	518-28-5
化学分子式：	C₂₂H₂₂O₈
化学分子量：	414.4 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
来源：	蓟南方山荷叶叉子圆柏桃儿七八角莲
结构类型：	木质素类
其它名称或标识：	Condyline Condylox CPH86 Epipodophyllotoxin Podocon-25

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	1g	98%	54	点击购买	2-8℃	现货	-
科华智慧	5g	98%	192	点击购买	2-8℃	现货	-
科华智慧	25g	98%	768	点击购买	2-8℃	现货	-
科华智慧	20mg	85%(HPLC)	60	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 52 56 0 1 0 0 0 0 0999 V2000 -1.0630 3.9737 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 1.9453 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 2.9789 -1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -2.6359 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -1.6656 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -2.0603 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -0.8384 -1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -2.1981 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 2.4168 0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2502 2.2964 -0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3115 0.8357 -1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0357 2.0739 1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6461 0.2163 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 3.8313 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 0.7864 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 3.0769 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.0300 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -0.9528 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 0.1830 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -1.5147 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -0.9622 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.0318 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 -0.6489 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -1.3983 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 -0.7810 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -1.4645 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -2.7270 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -1.3533 3.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 0.1550 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 -3.5669 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.7716 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 2.8752 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 0.8287 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 2.8800 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 3.9819 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 4.5912 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -1.4029 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 0.6062 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.1261 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 0.4799 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -0.6176 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -3.6868 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -2.6952 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.4634 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -2.0140 4.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -1.0688 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 -0.0265 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 1.1543 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 0.0932 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 -4.0149 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -4.1088 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -3.6512 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 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 21 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 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 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 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

4.3 InChlKey

YJGVMLPVUAXIQN-XVVDYKMHSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

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 6.66134e-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 C 2.68311 -0.309017 0 0
M  V30 22 C 1.81708 0.190983 0 0
M  V30 23 C 0.951057 -0.309017 0 0
M  V30 24 C 0.951057 -1.30902 0 0
M  V30 25 C 1.81708 -1.80902 0 0
M  V30 26 C 2.68311 -1.30902 0 0
M  V30 27 O -5.55112e-16 -1.61803 0 0
M  V30 28 C -0.587785 -0.809017 0 0
M  V30 29 O 0 0 0 0
M  V30 30 O 3.54913 1.19098 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 26
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 1 20 21
M  V30 24 1 20 30
M  V30 25 1 21 26
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 23 29
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 1 24 27
M  V30 32 2 25 26
M  V30 33 1 27 28
M  V30 34 1 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	-
白八角莲	White Dysosma	Dysosma majorensis
北美圆柏	Red Cedar	Juniperus virginiana
叉子圆柏	Savin Juniper	Juniperus sabina
崇明八角莲	Chongming Many-flowered May-apple	Dysosma subrosea
臭柏	Savin	Sabina vulgaris
川八角莲	Veitch Dysosma	Dysosma veitchii
盾叶鬼臼	Common Mayapple	Podophyllum peltatum
峨参	Woodland Beakchervil	Anthriscus sylvestris
广西八角莲	Guangxi Many-flowered May-apple	Dysosma guangxiensis

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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