CAS号:478-28-4-伪绵马素 - Pseudoaspidin-科华智慧

1. 主信息

英文名:	Pseudoaspidin
中文名:	伪绵马素
CAS编号:	478-28-4
化学分子式：	C₂₅H₃₂O₈
化学分子量：	460.5 g/mol
SMILES：	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC
来源：	龙芽草
结构类型：	其他酚类化合物
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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 65 66 0 0 0 0 0 0 0999 V2000 4.4457 2.0117 -1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -2.3563 -1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -0.7826 2.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 1.1050 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 2.6334 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.5905 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 0.4999 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 -1.1245 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 0.5262 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 0.9215 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -0.2356 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 0.2402 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 0.0901 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 0.6052 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -0.6209 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 1.9675 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -1.2724 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 2.3324 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -1.9834 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 1.6512 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 -1.6576 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -0.1066 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 -0.2731 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 -1.6187 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3300 1.1306 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 3.4536 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -3.0946 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -2.0882 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 1.1584 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 -3.5807 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1922 2.5623 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 1.3582 -2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -1.8616 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 1.4548 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -0.0616 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -2.1374 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -1.8670 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 1.7667 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 1.5206 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 3.9651 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 4.2232 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 3.0728 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -3.6946 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -3.7967 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -2.6920 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 -1.8615 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 -1.5386 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8729 0.4855 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4510 0.7866 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -1.2809 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 1.0739 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 2.2800 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -2.1912 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -3.8346 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 -4.1545 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 -3.8947 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 2.9489 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1307 3.2489 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2256 2.5591 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 0.2783 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 1.5614 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 1.7478 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -0.8668 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 -1.8244 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.5420 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 50 1 0 0 0 0 4 13 1 0 0 0 0 4 51 1 0 0 0 0 5 16 1 0 0 0 0 5 52 1 0 0 0 0 6 17 1 0 0 0 0 6 53 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 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 30 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one

4.2 InChl

InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3

4.3 InChlKey

ASBDWVACJRRBIZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.04769 -3.88571 0 0
M  V30 2 C -4.20641 -3.4 0 0
M  V30 3 C -4.20641 -2.42857 0 0
M  V30 4 C -3.36513 -1.94286 0 0
M  V30 5 O -2.52385 -2.42857 0 0
M  V30 6 C -3.36513 -0.971429 0 0
M  V30 7 C -4.20641 -0.485714 0 0
M  V30 8 C -4.20641 0.485714 0 0
M  V30 9 C -3.36513 0.971429 0 0
M  V30 10 C -2.52385 0.485714 0 0
M  V30 11 C -2.52385 -0.485714 0 0
M  V30 12 O -1.68256 -0.971429 0 0
M  V30 13 C -0.841282 1.45714 0 0
M  V30 14 C 5.01504e-15 0.971429 0 0
M  V30 15 C 0.841282 1.45714 0 0
M  V30 16 C 1.68256 0.971429 0 0
M  V30 17 C 1.68256 -4.63756e-15 0 0
M  V30 18 C 0.841282 -0.485714 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -0.841282 -0.485714 0 0
M  V30 21 C 0.841282 -1.45714 0 0
M  V30 22 O 2.52385 -0.485714 0 0
M  V30 23 C 3.36513 -1.16478e-14 0 0
M  V30 24 C 2.52385 1.45714 0 0
M  V30 25 O 3.36513 0.971429 0 0
M  V30 26 C 2.52385 2.42857 0 0
M  V30 27 C 3.36513 2.91429 0 0
M  V30 28 C 4.20641 2.42857 0 0
M  V30 29 O 0.841282 2.42857 0 0
M  V30 30 O -3.36513 1.94286 0 0
M  V30 31 C -5.04769 0.971429 0 0
M  V30 32 O -5.04769 -0.971429 0 0
M  V30 33 C -5.04769 -1.94286 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 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 7 32
M  V30 10 2 8 9
M  V30 11 1 8 31
M  V30 12 1 9 10
M  V30 13 1 9 30
M  V30 14 2 10 11
M  V30 15 1 10 13
M  V30 16 1 11 12
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 29
M  V30 22 2 16 17
M  V30 23 1 16 24
M  V30 24 1 17 18
M  V30 25 1 17 22
M  V30 26 2 18 19
M  V30 27 1 18 21
M  V30 28 1 19 20
M  V30 29 1 22 23
M  V30 30 2 24 25
M  V30 31 1 24 26
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 1 32 33
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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
法抗乌头	Falcon Monkshood	Aconitum falconeri
尼泊尔五头蛇	Nepal Monkshood	Aconitum ferox
砂仁	Villous Amomum Fruit	Fructus Amomi
穗状乌头	Spiked Monkshood	Aconitum spicatum
仙鹤草	all - grss of Hairyvein Agrimonia	Herba Agrimoniae
亚东乌头	Yadong Monkshood	Aconitum balfourii

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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