CAS号:1617-84-1-6-O-甲基梓醇 - 6-O-methylcatalpol-科华智慧

1. 主信息

英文名:	6-O-methylcatalpol
中文名:	6-O-甲基梓醇
CAS编号:	1617-84-1
化学分子式：	C₁₆H₂₄O₁₀
化学分子量：	376.36 g/mol
SMILES：	COC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	methylcatalpol

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	20mg	HPLC≥98%	800	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 50 53 0 1 0 0 0 0 0999 V2000 3.5639 1.6893 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -0.8407 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -0.5801 2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9522 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 3.0763 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -0.7376 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 2.2660 1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 1.6361 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -1.2237 -0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -3.4195 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 1.2152 -0.8007 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2800 0.3129 -1.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9575 0.8277 0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1791 -0.0443 1.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6717 -0.6732 -0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6428 0.0400 0.7494 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2134 1.8428 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -1.0579 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 -1.2257 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 0.2929 0.6066 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4975 -1.8000 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 1.3361 0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1702 0.6868 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9997 -1.4554 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1621 -0.5151 -0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9009 -2.6011 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -0.0391 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 1.7219 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 0.6094 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -1.6305 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 -0.7452 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 1.1875 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 2.0755 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.6292 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -1.8905 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 3.4396 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -0.1365 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -2.7828 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.4904 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 -1.8775 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 1.9071 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 0.3987 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.8908 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -0.1674 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -3.2124 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -2.2206 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 1.7788 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 1.9253 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 -1.5484 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -4.1384 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 36 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 23 1 0 0 0 0 8 48 1 0 0 0 0 9 25 1 0 0 0 0 9 49 1 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 17 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-5-methoxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1

4.3 InChlKey

CQHVYUDLQLYNAI-GSKJLTDHSA-N

4.4 Canonical SMILES

COC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
球花醉鱼草	Orange-ball-tree	Buddleja globosa
生姜	Fresh Ginger	Rhizoma Zingiberis Recens
玄参	Figwort Root	Radix Scrophulariae
紫金牛	Japanese Ardisia	Ardisia japonica

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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