CAS号:117479-87-5-胡麻属苷 - Sesamoside-科华智慧

1. 主信息

英文名:	Sesamoside
中文名:	胡麻属苷
CAS编号:	117479-87-5
化学分子式：	C₁₇H₂₄O₁₂
化学分子量：	420.4 g/mol
SMILES：	CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O
来源：	独一味
结构类型：	单萜类
其它名称或标识：	sesamoside

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%	560	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 53 56 0 1 0 0 0 0 0999 V2000 2.3674 -3.2143 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -1.3287 -0.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -0.9250 1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 0.8309 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -0.9943 -0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 0.3613 0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.8842 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 1.0952 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -1.1880 -2.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 -0.8602 -1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 1.5324 0.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 2.4171 2.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -2.4051 0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1705 -2.1033 1.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3057 -1.3442 -0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6717 -0.6448 -0.2095 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8903 -0.8342 1.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1336 -0.3516 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0570 -3.1396 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 0.7867 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 1.3917 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 1.5779 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -0.1030 -0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4480 -0.8655 -1.1021 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7081 -0.0283 -0.8822 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4005 1.2804 0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7282 0.5838 0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3530 1.7977 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 3.7907 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -2.2685 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.8245 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -0.0072 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 -0.0372 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -3.9946 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -2.4961 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -3.5299 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -2.2502 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -1.0678 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 2.3919 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 0.7440 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 -1.8147 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 0.7464 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 2.1330 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -0.2019 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 0.9817 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 2.5346 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -1.6513 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 -0.3023 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 3.5476 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 4.8009 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 3.7580 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 2.2369 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 1.7549 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 22 2 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 25 1 0 0 0 0 10 48 1 0 0 0 0 11 27 1 0 0 0 0 11 52 1 0 0 0 0 12 28 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 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 2 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

4.2 InChl

InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12+,14+,15+,16-,17+/m1/s1

4.3 InChlKey

XZVXEPPPQBLGMQ-HISQCTEXSA-N

4.4 Canonical SMILES

CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)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 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.80655 -2.44471 0 0
M  V30 2 C 2.80599 -2.47815 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 O 1.73205 -3.33067e-16 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 3.4641 4.996e-16 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 C 4.20725 -1.66913 0 0
M  V30 10 C 3.80051 -2.58268 0 0
M  V30 11 O 3.21272 -3.39169 0 0
M  V30 12 O 5.18539 -1.46122 0 0
M  V30 13 O 4.05189 -0.190983 0 0
M  V30 14 C 4.33013 0.5 0 0
M  V30 15 O 5.19615 3.10862e-15 0 0
M  V30 16 O 4.33013 1.5 0 0
M  V30 17 C 5.19615 2 0 0
M  V30 18 O 0.866025 -1.5 0 0
M  V30 19 C 4.85723e-16 -1 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 C -1.73205 -1.16573e-15 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 O -1.73205 2 0 0
M  V30 27 O -2.59808 0.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 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 10
M  V30 3 1 2 11
M  V30 4 1 2 3
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 4 18
M  V30 9 1 5 6
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 7 14
M  V30 13 1 8 9
M  V30 14 1 8 13
M  V30 15 1 9 10
M  V30 16 1 9 12
M  V30 17 1 10 11
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 1 16 17
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 20 29
M  V30 26 1 21 22
M  V30 27 1 21 28
M  V30 28 1 22 23
M  V30 29 1 22 27
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 25 26
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
独一味	Common Lamiophlomis	Lamiophlomis rotata [Syn. Phlomis rotata ]
甘松	rdostachys Root	Radix seu Rhizoma rdostachyos
黑芝麻	Black Sesame	Semen Sesami Nigrum
蒙古糙苏	Mongolian Jerusalemsage	Phlomis mongolica
藓生马先蒿	Muscicolous Woodbetony	Pedicularis muscicola

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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