CAS号:50816-24-5-戟叶马鞭草苷 - Hastatoside-科华智慧

1. 主信息

英文名:	Hastatoside
中文名:	戟叶马鞭草苷
CAS编号:	50816-24-5
化学分子式：	C₁₇H₂₄O₁₁
化学分子量：	404.4 g/mol
SMILES：	CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	马鞭草
结构类型：	单萜类
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	10mg	HPLC≥98%	1024	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 52 54 0 1 0 0 0 0 0999 V2000 -0.6127 -0.0215 0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 0.6699 -1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -0.7726 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 0.8384 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 0.3649 1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.6215 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 -2.5671 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -0.7170 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -2.1185 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -1.6015 -2.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 2.8621 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 1.3291 0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3985 0.1724 0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1279 2.5659 0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0777 1.0191 0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5524 2.4083 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 0.9112 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.4761 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 3.8851 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -0.3239 0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5266 -1.4447 0.8773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3261 -0.1851 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -1.7288 0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7405 -0.4372 0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9413 0.6088 -0.5739 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3038 -1.4509 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.9452 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 -3.1138 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 1.4784 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 2.5421 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 1.9208 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 2.8058 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 2.8588 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 4.0030 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 4.7291 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 3.9511 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -0.6655 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -1.1947 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -2.2844 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -0.5837 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.3035 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 -0.0506 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 0.2740 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 2.3565 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 1.8486 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 -2.8600 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -2.1073 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 -1.0477 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 3.7059 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -3.5743 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -2.6529 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -3.8874 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 17 2 0 0 0 0 6 21 1 0 0 0 0 6 46 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 24 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 10 26 2 0 0 0 0 11 27 1 0 0 0 0 11 49 1 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 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 34 1 0 0 0 0 19 35 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1

4.3 InChlKey

PRZVXHGUJJPSME-CZMSZWGTSA-N

4.4 Canonical SMILES

CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1CC(=O)[C@]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)O

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 -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 -5.55112e-16 0 0
M  V30 10 C -2.59808 0.5 0 0
M  V30 11 C -3.4641 1.33227e-15 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 4.88498e-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 -5.55112e-16 -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 -1.88738e-15 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 28 O -4.05189 -0.190983 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 6 28
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 16
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 1 14 15
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 18 27
M  V30 24 1 19 20
M  V30 25 1 19 26
M  V30 26 1 20 21
M  V30 27 1 20 25
M  V30 28 1 21 22
M  V30 29 1 21 23
M  V30 30 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
戟叶马鞭草	Hastate Verbena	Verbena hastata
桔梗	Platycodon Root	Radix Platycodi
马鞭草	European Verbe Herb	Herba Verbae

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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