CAS号:11027-63-7-穗花牡荆苷 - Agnuside-科华智慧

1. 主信息

英文名:	Agnuside
中文名:	穗花牡荆苷
CAS编号:	11027-63-7
化学分子式：	C₂₂H₂₆O₁₁
化学分子量：	466.4 g/mol
SMILES：	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	蔓荆
结构类型：	单萜类
其它名称或标识：	agnuside

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%	1120	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 59 62 0 1 0 0 0 0 0999 V2000 -1.0091 -0.6744 -1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.1531 -0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -1.5734 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8040 1.4569 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -1.6867 -3.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -1.9478 -2.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -3.4064 0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 2.1693 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -2.6233 3.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 3.6958 -1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 1.3787 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 0.2723 -0.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5674 0.0476 -0.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1839 -0.8192 -0.3901 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5226 0.9062 1.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8250 1.6350 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 1.9752 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -1.6724 -0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1821 -1.4427 -1.7608 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8426 -1.3959 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 -2.3773 -1.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5792 -2.3628 0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2708 -2.5642 0.8961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7678 2.4589 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -2.3502 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -2.4369 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 2.8611 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 2.4674 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.5302 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 2.0515 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 2.1611 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.6824 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 1.7371 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 0.3049 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 0.4124 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -0.6959 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 0.3653 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 2.8977 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -2.6651 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.3977 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 -1.6726 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -3.3994 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -1.4134 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -3.5561 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 3.5238 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 2.2637 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -3.4051 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4144 0.7161 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -3.1864 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -1.4372 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -2.6137 -3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -1.9317 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -4.2540 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -2.5322 4.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 2.8545 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 2.0104 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 2.2070 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 1.3544 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 1.4768 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 19 1 0 0 0 0 5 51 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 26 1 0 0 0 0 9 54 1 0 0 0 0 10 27 2 0 0 0 0 11 33 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

4.3 InChlKey

GLACGTLACKLUJX-QNAXTHAFSA-N

4.4 Canonical SMILES

C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 3 0 0
M  V30 2 C 0.866025 2.5 0 0
M  V30 3 O 0.866025 1.5 0 0
M  V30 4 C 1.73205 1 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 2.59808 2.5 0 0
M  V30 7 C 3.54913 2.80902 0 0
M  V30 8 C 4.13692 2 0 0
M  V30 9 C 3.54913 1.19098 0 0
M  V30 10 C 3.85815 0.239926 0 0
M  V30 11 O 4.8363 0.0320148 0 0
M  V30 12 C 5.50543 0.77516 0 0
M  V30 13 O 5.19641 1.72622 0 0
M  V30 14 C 6.48358 0.567248 0 0
M  V30 15 C 6.79259 -0.383809 0 0
M  V30 16 C 7.77074 -0.59172 0 0
M  V30 17 C 8.43987 0.151425 0 0
M  V30 18 C 8.13085 1.10248 0 0
M  V30 19 C 7.15271 1.31039 0 0
M  V30 20 O 9.41802 -0.0564871 0 0
M  V30 21 O 3.85815 3.76007 0 0
M  V30 22 O 1.73205 -1.88738e-15 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C -6.66134e-16 -2 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -0.866025 -0.5 0 0
M  V30 28 O 0 0 0 0
M  V30 29 C -1.73205 -1.11022e-15 0 0
M  V30 30 O -1.73205 1 0 0
M  V30 31 O -1.73205 -2 0 0
M  V30 32 O 0 -3 0 0
M  V30 33 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 22
M  V30 7 1 5 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 21
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 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 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 2 18 19
M  V30 25 1 22 23
M  V30 26 1 23 28
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 24 33
M  V30 30 1 25 26
M  V30 31 1 25 32
M  V30 32 1 26 27
M  V30 33 1 26 31
M  V30 34 1 27 28
M  V30 35 1 27 29
M  V30 36 1 29 30
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