CAS号:176226-39-4-8-表马钱子苷酸-6'葡萄糖苷肉苁蓉苷

1. 主信息

英文名:	Loganic acid 6'-glucoside
中文名:	8-表马钱子苷酸-6'葡萄糖苷肉苁蓉苷
CAS编号:	176226-39-4
化学分子式：	C₂₂H₃₄O₁₅
化学分子量：	538.5 g/mol
SMILES：	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1152	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 71 74 0 1 0 0 0 0 0999 V2000 2.2629 -0.9880 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 0.3456 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 3.3724 2.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -1.4298 0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -3.7305 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -0.3257 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -5.4463 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -4.5199 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -0.1237 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -0.1533 -1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 0.2950 -3.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 2.2930 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 3.9663 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1107 2.6143 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 -1.5626 -0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 1.2482 0.8441 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5472 0.9849 0.2557 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9190 2.7529 0.6046 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2912 3.3349 0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2779 2.3480 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 0.3366 0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4659 0.4598 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 3.3363 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -1.8813 0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3051 0.2184 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -3.2690 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4422 -4.2576 0.4466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0717 -2.2696 0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9400 -3.6721 0.7358 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6939 0.2009 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -1.6180 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 0.3478 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4411 1.8459 0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7425 2.6308 0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8765 1.9987 -0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9635 0.4949 -0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0107 -0.1782 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 1.0565 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 0.2456 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 2.9399 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 4.3501 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 2.2571 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 2.7032 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 0.6933 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 3.0932 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 2.9506 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 4.4266 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -1.9201 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -0.0957 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 3.7190 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -3.2145 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -4.5674 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -2.3007 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -3.6431 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -1.5227 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -2.2186 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 0.1529 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 2.0357 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 2.7162 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 2.1858 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2259 0.2976 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -3.7841 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -5.2009 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -4.5413 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 -0.3347 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 -0.0677 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0095 0.2315 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 2.1318 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 3.9231 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2686 2.4423 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6971 -1.9713 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 50 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 62 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 27 1 0 0 0 0 7 63 1 0 0 0 0 8 29 1 0 0 0 0 8 64 1 0 0 0 0 9 32 1 0 0 0 0 9 36 1 0 0 0 0 10 30 1 0 0 0 0 10 65 1 0 0 0 0 11 30 2 0 0 0 0 12 33 1 0 0 0 0 12 68 1 0 0 0 0 13 34 1 0 0 0 0 13 69 1 0 0 0 0 14 35 1 0 0 0 0 14 70 1 0 0 0 0 15 37 1 0 0 0 0 15 71 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 30 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H34O15/c1-6-9(24)2-7-8(19(31)32)4-33-20(12(6)7)37-22-18(30)16(28)14(26)11(36-22)5-34-21-17(29)15(27)13(25)10(3-23)35-21/h4,6-7,9-18,20-30H,2-3,5H2,1H3,(H,31,32)/t6-,7+,9-,10+,11+,12+,13+,14+,15-,16-,17+,18+,20-,21+,22-/m0/s1

4.3 InChlKey

XCXZPJYVZYGBQA-QKPADMPASA-N

4.4 Canonical SMILES

CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.32225 -0.760074 0 0
M  V30 2 C -7.01323 0.190983 0 0
M  V30 3 C -7.60102 1 0 0
M  V30 4 C -7.01323 1.80902 0 0
M  V30 5 C -6.06218 1.5 0 0
M  V30 6 C -6.06218 0.5 0 0
M  V30 7 C -5.19615 -2.66454e-15 0 0
M  V30 8 O -4.33013 0.5 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 C -5.19615 2 0 0
M  V30 11 C -5.19615 3 0 0
M  V30 12 O -4.33013 3.5 0 0
M  V30 13 O -6.06218 3.5 0 0
M  V30 14 O -5.19615 -1 0 0
M  V30 15 C -4.33013 -1.5 0 0
M  V30 16 C -4.33013 -2.5 0 0
M  V30 17 C -3.4641 -3 0 0
M  V30 18 C -2.59808 -2.5 0 0
M  V30 19 C -2.59808 -1.5 0 0
M  V30 20 O -3.4641 -1 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 O -0.866025 -1.5 0 0
M  V30 23 C -1.11022e-16 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 1.73205 -2.66454e-15 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 O 0 0 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 O 1.73205 2 0 0
M  V30 31 O 2.59808 0.5 0 0
M  V30 32 O 2.59808 -1.5 0 0
M  V30 33 O 0.866025 -2.5 0 0
M  V30 34 O -1.73205 -3 0 0
M  V30 35 O -3.4641 -4 0 0
M  V30 36 O -5.19615 -3 0 0
M  V30 37 O -8.60102 1 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 37
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 14
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 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 16 36
M  V30 22 1 17 18
M  V30 23 1 17 35
M  V30 24 1 18 19
M  V30 25 1 18 34
M  V30 26 1 19 20
M  V30 27 1 19 21
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 28
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 33
M  V30 34 1 25 26
M  V30 35 1 25 32
M  V30 36 1 26 27
M  V30 37 1 26 31
M  V30 38 1 27 28
M  V30 39 1 27 29
M  V30 40 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