CAS号:16481-54-2-鬼臼毒素-4-O-葡萄糖苷 - Podophyllotoxin glucoside-科华智慧

1. 主信息

英文名:	Podophyllotoxin glucoside
中文名:	鬼臼毒素-4-O-葡萄糖苷
CAS编号:	16481-54-2
化学分子式：	C₂₈H₃₂O₁₃
化学分子量：	576.5 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	PGB Prostaglandins B

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%	3600	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 73 78 0 1 0 0 0 0 0999 V2000 -1.8751 -0.1840 0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -2.9074 -2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -0.1358 -0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -2.1685 -3.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 4.9133 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 5.2180 -0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -2.0929 2.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 -1.8514 2.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -1.8329 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 0.2579 -2.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -0.3917 3.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -1.4912 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -1.4139 2.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -1.0037 -0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7123 -0.6036 -1.9917 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1924 0.1277 -0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6710 0.5037 -1.5379 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4672 1.4609 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 1.6477 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -2.2844 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -1.9493 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -0.0046 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -0.9107 0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1610 2.5518 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 2.9110 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 -1.2055 1.7492 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1132 -1.8518 1.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9556 -1.0786 0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1597 -0.8189 -0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5177 3.7691 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 3.9435 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 -0.5185 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 0.0361 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 0.0516 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -0.4370 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -0.9916 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 5.8270 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -0.9509 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.1485 3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -1.4967 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -2.7925 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -1.2891 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.2264 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 0.2613 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.9068 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -2.9628 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -2.1330 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.8544 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 2.4470 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 3.0729 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -0.2881 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -2.9032 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 -0.1315 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -1.7607 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -0.5044 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 0.4204 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8753 -0.4244 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1543 1.0327 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -2.9131 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 6.6622 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 6.2179 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 -0.9297 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 -2.6699 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 0.8177 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 0.1108 4.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 -0.4614 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 1.2028 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -1.9319 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -0.4807 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -2.1378 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -3.0148 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 -3.4259 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 -3.0080 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 37 1 0 0 0 0 6 31 1 0 0 0 0 6 37 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 27 1 0 0 0 0 8 62 1 0 0 0 0 9 28 1 0 0 0 0 9 63 1 0 0 0 0 10 34 1 0 0 0 0 10 64 1 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 36 1 0 0 0 0 12 40 1 0 0 0 0 13 38 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 34 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 38 1 0 0 0 0 36 38 2 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

4.2 InChl

InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1

4.3 InChlKey

NXVJTGLCCSFGAT-QNDDJFOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 0.5 0 0
M  V30 2 O 6.9282 -7.10543e-15 0 0
M  V30 3 C 6.06218 0.5 0 0
M  V30 4 C 5.19615 -4.88498e-15 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 4.33013 1.5 0 0
M  V30 7 C 5.19615 2 0 0
M  V30 8 C 6.06218 1.5 0 0
M  V30 9 O 6.9282 2 0 0
M  V30 10 C 6.9282 3 0 0
M  V30 11 O 5.19615 3 0 0
M  V30 12 C 6.06218 3.5 0 0
M  V30 13 C 3.4641 -2.88658e-15 0 0
M  V30 14 C 2.59808 0.5 0 0
M  V30 15 C 1.73205 -1.44329e-15 0 0
M  V30 16 C 0.988906 0.669131 0 0
M  V30 17 O 1.39564 1.58268 0 0
M  V30 18 C 2.39016 1.47815 0 0
M  V30 19 O 3.0593 2.22129 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 C 2.59808 -2.5 0 0
M  V30 23 C 3.4641 -3 0 0
M  V30 24 C 4.33013 -2.5 0 0
M  V30 25 C 4.33013 -1.5 0 0
M  V30 26 C 3.4641 -1 0 0
M  V30 27 O 5.07327 -3.16913 0 0
M  V30 28 C 4.66654 -4.08268 0 0
M  V30 29 O 3.67201 -3.97815 0 0
M  V30 30 O 0.866025 -1.5 0 0
M  V30 31 C 3.88578e-16 -1 0 0
M  V30 32 C -0.866025 -1.5 0 0
M  V30 33 C -1.73205 -1 0 0
M  V30 34 C -1.73205 -6.66134e-16 0 0
M  V30 35 C -0.866025 0.5 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C -0.866025 1.5 0 0
M  V30 38 O 0 2 0 0
M  V30 39 O -2.59808 0.5 0 0
M  V30 40 O -2.59808 -1.5 0 0
M  V30 41 O -0.866025 -2.5 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 35 1 30 31
M  V30 36 1 31 36
M  V30 37 1 31 32
M  V30 38 1 32 33
M  V30 39 1 32 41
M  V30 40 1 33 34
M  V30 41 1 33 40
M  V30 42 1 34 35
M  V30 43 1 34 39
M  V30 44 1 35 36
M  V30 45 1 35 37
M  V30 46 1 37 38
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	-

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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