CAS号:18524-94-2-马钱苷 - Loganin-科华智慧

1. 主信息

英文名:	Loganin
中文名:	马钱苷
CAS编号:	18524-94-2
化学分子式：	C₁₇H₂₆O₁₀
化学分子量：	390.4 g/mol
SMILES：	CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	川续断独一味杜仲龙胆山茱萸
结构类型：	单萜类
其它名称或标识：	7-deoxyloganin loganin loganoside

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%	150	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 55 0 1 0 0 0 0 0999 V2000 0.4623 -0.2234 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -0.1972 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 3.3110 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 0.7696 -0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -2.6825 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -2.8870 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.9805 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -0.5443 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -2.4870 1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 3.1502 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 1.2745 -0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5296 0.2926 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1785 2.3728 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4173 2.5691 -0.2248 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8197 1.1464 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 0.5826 0.6949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6572 -0.8579 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 3.6439 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -0.3025 0.2200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8615 -1.0085 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -1.6490 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8811 -1.7547 0.0371 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6236 -0.5111 -0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9388 0.7627 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6956 -1.8697 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 2.0172 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 -2.9374 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 1.7079 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -0.0939 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 1.9982 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.0960 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.1055 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 0.7796 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 1.3628 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 4.0091 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 4.4383 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 3.4715 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 -0.2461 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 -1.7848 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -1.8058 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 3.3783 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -1.9207 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -0.5286 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.8266 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 2.0330 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 2.0989 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -2.5629 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -3.6679 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 0.1026 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 3.9360 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 -2.9298 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -2.6640 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -3.9399 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1

4.3 InChlKey

AMBQHHVBBHTQBF-UOUCRYGSSA-N

4.4 Canonical SMILES

CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@H](C[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)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 C 3.4641 1 0 0
M  V30 6 C 2.59808 1.5 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 O 1.73205 5.55112e-16 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 3.4641 -6.66134e-16 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 O 4.33013 -1.5 0 0
M  V30 13 O 5.19615 -3.10862e-15 0 0
M  V30 14 C 6.06218 -0.5 0 0
M  V30 15 O 0.866025 1.5 0 0
M  V30 16 C 8.32667e-16 1 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.73205 1 0 0
M  V30 19 C -1.73205 8.88178e-16 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 O 0 -0 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -2.59808 -0.5 0 0
M  V30 25 O -2.59808 1.5 0 0
M  V30 26 O -0.866025 2.5 0 0
M  V30 27 O 4.30051 3.4487 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 27
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 15
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 26
M  V30 23 1 18 19
M  V30 24 1 18 25
M  V30 25 1 19 20
M  V30 26 1 19 24
M  V30 27 1 20 21
M  V30 28 1 20 22
M  V30 29 1 22 23
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
败酱	Whiteflower Patrinia Equivalent plant: Patrinia sc	Patrinia villosa
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
白马骨	all - grass of Snow of June.	Herba Serissae
白鲜皮	Dictamni Cortex	-
长春花	Madagascar Periwinkle	Catharanthus roseus
川续断	Himalayan Teasel Equivalent plant: Dipsacus japoni	Dipsacus asperoides
杜仲叶	Eucommiae Folium	-
红芪	Hedysari Radix	-
黄花败酱	Dahurian Patrinia	Patrinia scabiosaefolia
鸡子木	Racemose Adina	Sinoadina racemosa [Syn. Adina racemosa ]

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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