CAS号:25406-64-8-莫诺苷 - Morroniside-科华智慧

1. 主信息

英文名:	Morroniside
中文名:	莫诺苷
CAS编号:	25406-64-8
化学分子式：	C₁₇H₂₆O₁₁
化学分子量：	406.4 g/mol
SMILES：	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC
来源：	忍冬绣球山茱萸水团花接骨木
结构类型：	单萜类
其它名称或标识：	morroniside

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	20mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	2880	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 54 56 0 1 0 0 0 0 0999 V2000 0.8253 -2.3652 -0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 0.9502 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.8851 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -0.3914 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 -3.2790 -1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 2.5755 -1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 1.0766 -1.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 -0.3133 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 0.6661 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -1.9984 2.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 1.9089 1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.0055 -1.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6913 -0.2082 -0.3801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9682 -1.3347 -1.8219 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3193 0.6558 -0.2285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6035 -1.4319 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.6636 -0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0189 1.0202 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 0.9049 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2366 1.2232 -1.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5410 1.0489 -0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3184 -1.3000 -2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 -0.2892 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2817 -0.4963 1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0996 1.9442 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 1.2648 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -1.8748 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 0.8161 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 0.7222 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -0.3954 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -1.6272 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -0.0382 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -1.6584 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -1.1959 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -3.4125 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 1.6581 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 0.5947 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 1.8825 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -0.4453 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -2.2137 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.2955 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 -1.0955 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 0.2575 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.8663 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -2.6653 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -2.0193 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -2.5874 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 3.1505 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 0.9481 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8326 -1.2358 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -2.8852 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2022 0.2935 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 0.3674 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 1.8743 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 50 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 10 51 1 0 0 0 0 11 26 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

4.2 InChl

InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1

4.3 InChlKey

YTZSBJLNMIQROD-SFBCHFHNSA-N

4.4 Canonical SMILES

CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC

4.5 lsomeric SMILES

C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 3 0 0
M  V30 2 C -2.59808 2.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -3.4641 1 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -4.33013 2.5 0 0
M  V30 7 O -3.4641 3 0 0
M  V30 8 O -5.19615 3 0 0
M  V30 9 C -3.4641 1.55431e-15 0 0
M  V30 10 C -2.59808 -0.5 0 0
M  V30 11 O -1.73205 2.33147e-15 0 0
M  V30 12 C -1.73205 1 0 0
M  V30 13 O -0.866025 1.5 0 0
M  V30 14 C 1.66533e-16 1 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 -1.11022e-16 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 O 0 -0 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 O 1.73205 -2 0 0
M  V30 22 O 2.59808 -0.5 0 0
M  V30 23 O 2.59808 1.5 0 0
M  V30 24 O 0.866025 2.5 0 0
M  V30 25 C -4.33013 -0.5 0 0
M  V30 26 O -5.19615 1.33227e-15 0 0
M  V30 27 O -4.33013 -1.5 0 0
M  V30 28 C -5.19615 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 2 9 10
M  V30 12 1 9 25
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 24
M  V30 21 1 16 17
M  V30 22 1 16 23
M  V30 23 1 17 18
M  V30 24 1 17 22
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 20 21
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 30 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

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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