CAS号:548-37-8-马鞭草苷 - Verbenalin-科华智慧

1. 主信息

英文名:	Verbenalin
中文名:	马鞭草苷
CAS编号:	548-37-8
化学分子式：	C₁₇H₂₄O₁₀
化学分子量：	388.4 g/mol
SMILES：	CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
来源：	马鞭草
结构类型：	单萜类
其它名称或标识：	cornin iridoid verbenalin

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%	600	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 51 53 0 1 0 0 0 0 0999 V2000 -0.8697 -0.6320 1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -1.7644 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 0.7574 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 1.9841 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -2.8059 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 -1.9144 0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 0.1749 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.5254 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 2.9856 -1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -1.6859 -1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 0.1921 1.2581 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0082 1.6562 1.5762 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7641 0.2804 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3547 -0.4822 0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5184 2.4523 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 1.6133 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -0.8705 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 2.1409 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -0.5900 0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1016 -1.4476 0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3983 -1.3375 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7514 0.1227 -0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5456 0.8720 -0.8852 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0919 -1.7906 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -1.0885 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 2.3581 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.6553 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -0.4021 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 1.7864 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.3727 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 0.1561 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 3.4580 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 2.5013 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 2.0931 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 3.1803 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 1.5339 3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -1.0044 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 -1.1651 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -1.9065 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 0.5992 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 0.4628 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 -2.6908 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 2.8298 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 2.5226 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -3.0778 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 -2.8339 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -0.2355 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 3.9302 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -1.7117 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -0.1658 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 -0.1616 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

4.3 InChlKey

HLXRWTJXGMHOFN-XJSNKYLASA-N

4.4 Canonical SMILES

CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.13686 3.22129 0 0
M  V30 2 C 2.80599 2.47815 0 0
M  V30 3 C 3.80051 2.58268 0 0
M  V30 4 C 4.20725 1.66913 0 0
M  V30 5 O 5.18539 1.46122 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 O 1.73205 4.44089e-16 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 C 3.4641 -2.22045e-16 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 O 4.33013 -1.5 0 0
M  V30 14 O 5.19615 -2.22045e-15 0 0
M  V30 15 C 6.06218 -0.5 0 0
M  V30 16 O 0.866025 1.5 0 0
M  V30 17 C 1.22125e-15 1 0 0
M  V30 18 C -0.866025 1.5 0 0
M  V30 19 C -1.73205 1 0 0
M  V30 20 C -1.73205 9.99201e-16 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 O -1.73205 -2 0 0
M  V30 25 O -2.59808 -0.5 0 0
M  V30 26 O -2.59808 1.5 0 0
M  V30 27 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 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 11
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 1 8 16
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 18 27
M  V30 23 1 19 20
M  V30 24 1 19 26
M  V30 25 1 20 21
M  V30 26 1 20 25
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 1 23 24
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
大毛蕊花	Mediterranean Mullein	Verbascum sinuatum
戟叶马鞭草	Hastate Verbena	Verbena hastata
桔梗	Platycodon Root	Radix Platycodi
金莲花	flower of Chinese Globeflower	Flos Trollii chinensis
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
马鞭草	European Verbe Herb	Herba Verbae
密蒙花	flower of Pale Butterflybush	Flos Buddlejae
闹羊花	Yellow Azalea Flower	Flos Rhododendri Mollis
球花醉鱼草	Orange-ball-tree	Buddleja globosa
山茱萸	Asiatic Cornelian Cherry Fruit	Fructus Corni

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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