CAS号:72963-55-4-(1S)-1-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7β-methylcyclopenta[c]pyran-4-carbaldehyde

1. 主信息

英文名:	8-Epiiridotrial glucoside
中文名:	(1S)-1-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7β-methylcyclopenta[c]pyran-4-carbaldehyde
CAS编号:	72963-55-4
化学分子式：	C₁₆H₂₄O₈
化学分子量：	344.36 g/mol
SMILES：	CC1CCC2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	boschnaloside

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	5mg	HPLC≥98%	4160	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 48 50 0 1 0 0 0 0 0999 V2000 0.2201 -1.1504 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 0.4650 1.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 0.5484 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -2.1579 1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 -1.4985 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 1.3282 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 1.2157 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 3.1490 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -1.2124 -0.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4628 -0.3791 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2747 -1.9008 -1.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6551 0.1109 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -0.7997 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.3173 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3917 0.7221 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -2.5671 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -0.3797 0.5542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5806 -1.3435 0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2563 1.0425 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -0.5887 0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0046 0.5065 -0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7416 1.3709 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6097 1.4393 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 2.3967 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -1.9737 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2931 -1.0524 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 -2.6748 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 1.1552 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 0.0474 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 -1.2147 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -0.2202 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 0.3711 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -3.0903 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -1.8421 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -3.3043 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.1541 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -2.0170 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 1.7832 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -0.1754 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 0.0471 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.9135 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 2.2094 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 1.9122 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 3.0859 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -2.6127 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 -0.9870 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 1.7452 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 2.5258 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 23 2 0 0 0 0 8 24 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 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 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,7R,7aR)-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-carbaldehyde

4.2 InChl

InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

4.3 InChlKey

MRIFZKMKTDPBHR-XLOWEYQUSA-N

4.4 Canonical SMILES

CC1CCC2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

补充中

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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
草苁蓉	Boschniakia Rossica Herba	-
梅花	Plum Flower	Flos Mume
肉苁蓉	Desertliving Cistanche	Herba Cistanches

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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