CAS号:40505-27-9-4'-去甲基鬼臼毒素 - 4'-Demethylpodophyllotoxin-科华智慧

1. 主信息

英文名:	4'-Demethylpodophyllotoxin
中文名:	4'-去甲基鬼臼毒素
CAS编号:	40505-27-9
化学分子式：	C₂₁H₂₀O₈
化学分子量：	400.4 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
来源：	山荷鬼臼
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%	400	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	960	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 49 53 0 1 0 0 0 0 0999 V2000 -1.6502 3.6875 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 2.1248 2.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 2.5481 -1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -2.3423 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -1.1708 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -2.3192 2.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -1.5188 -1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -2.7756 0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 2.3502 0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1550 2.1510 -0.7461 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0756 0.6955 -1.1699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6579 2.1897 0.9674 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4777 0.2509 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 3.7097 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 0.9400 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 2.7714 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -0.2263 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -0.8761 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 0.4956 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -1.2813 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.6142 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -0.4478 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -0.8523 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -1.7097 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -1.3051 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -2.2677 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -1.9363 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -1.6292 3.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 -0.6418 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.6501 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 2.7955 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 0.6554 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 3.0569 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 3.8597 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 4.5406 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -1.4146 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.0123 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 1.2684 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 0.0228 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -0.6980 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -3.2048 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -2.1537 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 -2.8456 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -0.6691 3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -2.2437 4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -1.4713 3.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2008 -0.9625 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 0.3851 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -0.6845 -0.2176 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 38 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 26 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 27 1 0 0 0 0 8 43 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 30 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 34 1 0 0 0 0 14 35 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 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 41 1 0 0 0 0 26 42 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O8/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/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1

4.3 InChlKey

YVCVYCSAAZQOJI-BTINSWFASA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)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 29 33 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 O -5.28118 4.80902 0 0
M  V30 11 C -5.28118 5.80902 0 0
M  V30 12 C -3.54913 1.80902 0 0
M  V30 13 C -4.41516 1.30902 0 0
M  V30 14 C -4.41516 0.309017 0 0
M  V30 15 C -5.36621 -3.9968e-15 0 0
M  V30 16 O -5.954 0.809017 0 0
M  V30 17 C -5.36621 1.61803 0 0
M  V30 18 O -5.67523 2.56909 0 0
M  V30 19 C -3.54913 -0.190983 0 0
M  V30 20 C -2.68311 0.309017 0 0
M  V30 21 C -1.81708 -0.190983 0 0
M  V30 22 C -0.951057 0.309017 0 0
M  V30 23 C -0.951057 1.30902 0 0
M  V30 24 C -1.81708 1.80902 0 0
M  V30 25 C -2.68311 1.30902 0 0
M  V30 26 O -6.66134e-16 1.61803 0 0
M  V30 27 C 0.587785 0.809017 0 0
M  V30 28 O 0 -0 0 0
M  V30 29 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 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 25
M  V30 14 1 12 13
M  V30 15 1 13 17
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 19
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 19 20
M  V30 23 1 19 29
M  V30 24 1 20 25
M  V30 25 2 20 21
M  V30 26 1 21 22
M  V30 27 1 22 28
M  V30 28 2 22 23
M  V30 29 1 23 24
M  V30 30 1 23 26
M  V30 31 2 24 25
M  V30 32 1 26 27
M  V30 33 1 27 28
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	-
九里香	Common Jasminorange Equivalent plant: Murraya pani	Murraya paniculata [Syn. Chalcas paniculata]

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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