CAS号:123134-21-4-王百合苷E - Regaloside E-科华智慧

1. 主信息

英文名:	Regaloside E
中文名:	王百合苷E
CAS编号:	123134-21-4
化学分子式：	C₂₀H₂₆O₁₂
化学分子量：	458.4 g/mol
SMILES：	CC(=O)OCC(COC(=O)C=CC1=CC(=C(C=C1)O)O)OC2C(C(C(C(O2)CO)O)O)O
来源：	合成化合物
结构类型：	-
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
科华智慧	10mg	HPLC≥98%	2240	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 58 59 0 1 0 0 0 0 0999 V2000 1.2500 -1.4530 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 0.4120 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -3.9878 -1.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 -4.9822 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -1.2199 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -2.2433 1.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 2.0432 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 2.3965 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 2.5107 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 2.9035 1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5973 -0.3374 1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0842 -0.5226 -1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -3.1995 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0568 -3.7272 -0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4324 -1.7500 -0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -2.7451 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5517 -0.8834 0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1787 -3.1885 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 1.4194 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4450 2.5329 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 1.9027 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 2.0926 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 2.8694 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 3.3531 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 1.5471 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 1.4879 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 0.9594 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 0.5541 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 0.8668 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 0.0562 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 0.3688 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 -0.0364 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -3.3014 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -3.8955 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -1.6992 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -2.6535 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 -0.8163 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -3.2176 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -4.1714 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 1.0163 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -3.9341 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -4.8413 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -1.2429 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 2.9195 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 3.3806 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.0783 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 2.6995 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -2.5386 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 2.5265 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 4.1665 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 3.7302 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 1.1938 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 1.8335 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 0.6237 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 1.1890 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 0.3057 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2543 -0.2018 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0742 -0.5135 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 48 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 30 1 0 0 0 0 11 57 1 0 0 0 0 12 32 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S)-3-acetyloxy-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C20H26O12/c1-10(22)29-8-12(31-20-19(28)18(27)17(26)15(7-21)32-20)9-30-16(25)5-3-11-2-4-13(23)14(24)6-11/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20-/m0/s1

4.3 InChlKey

BTRIXFBTQFTXAB-SIGDFUGISA-N

4.4 Canonical SMILES

CC(=O)OCC(COC(=O)C=CC1=CC(=C(C=C1)O)O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC(=C(C=C1)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 5 0 0
M  V30 2 C 0.866025 4.5 0 0
M  V30 3 O 1.37668e-14 5 0 0
M  V30 4 O 0.866025 3.5 0 0
M  V30 5 C 7.32747e-15 3 0 0
M  V30 6 C 4.996e-15 2 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 O 1.73205 2 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 O 3.4641 2 0 0
M  V30 11 C 2.59808 0.5 0 0
M  V30 12 C 3.4641 -1.11022e-14 0 0
M  V30 13 C 4.33013 0.5 0 0
M  V30 14 C 5.19615 -1.42109e-14 0 0
M  V30 15 C 6.06218 0.5 0 0
M  V30 16 C 6.06218 1.5 0 0
M  V30 17 C 5.19615 2 0 0
M  V30 18 C 4.33013 1.5 0 0
M  V30 19 O 6.9282 2 0 0
M  V30 20 O 6.9282 -1.90958e-14 0 0
M  V30 21 O -0.866025 1.5 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 C -1.73205 6.10623e-15 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -3.83027e-15 -1 0 0
M  V30 27 O 0 -0 0 0
M  V30 28 C 0.866025 -1.5 0 0
M  V30 29 O 0.866025 -2.5 0 0
M  V30 30 O -0.866025 -2.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 21
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 15 20
M  V30 19 1 16 17
M  V30 20 1 16 19
M  V30 21 2 17 18
M  V30 22 1 21 22
M  V30 23 1 22 27
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 23 32
M  V30 27 1 24 25
M  V30 28 1 24 31
M  V30 29 1 25 26
M  V30 30 1 25 30
M  V30 31 1 26 27
M  V30 32 1 26 28
M  V30 33 1 28 29
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