CAS号:136083-96-0-4-allyl-2-methoxyphenyl 6-O-β-D-apiosyl(1→6)-β-D-glucoside - 2-Methoxy-4-allylphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	2-Methoxy-4-allylphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside
中文名:	4-allyl-2-methoxyphenyl 6-O-β-D-apiosyl(1→6)-β-D-glucoside
CAS编号:	136083-96-0
化学分子式：	C₂₁H₃₀O₁₁
化学分子量：	458.5 g/mol
SMILES：	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	5200	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 62 64 0 1 0 0 0 0 0999 V2000 1.7440 0.9040 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 2.9895 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 1.5183 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 1.6041 -1.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -0.4416 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 4.4772 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 3.6780 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -0.8653 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 0.9104 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7638 1.4760 0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -2.1491 -2.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 1.3704 -0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3444 2.1827 0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1643 0.6598 -0.1557 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4159 3.2265 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2048 1.7748 -0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7745 2.8001 0.5676 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1054 1.3597 0.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1158 2.7098 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 2.5285 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 0.4223 0.4622 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6098 0.6519 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -1.8498 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -2.4920 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -2.2100 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -3.4944 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -3.2122 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -3.8544 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -4.9257 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -2.8538 -3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -4.3987 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -4.4967 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 2.1020 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 0.2929 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 3.3732 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.8538 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 2.9280 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 1.3050 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 3.5347 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 2.6739 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 2.5645 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 3.5025 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 0.3479 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 -0.2857 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 0.4363 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 2.1022 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -0.7686 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 4.3543 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 3.5743 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 0.9513 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4546 0.9921 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -1.7359 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -4.0262 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -3.4853 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -5.4847 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -5.6650 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -2.4533 -4.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -2.6722 -3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -3.9214 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -3.9217 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -4.9679 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 -4.1008 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 47 1 0 0 0 0 6 15 1 0 0 0 0 6 48 1 0 0 0 0 7 17 1 0 0 0 0 7 49 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 18 1 0 0 0 0 9 50 1 0 0 0 0 10 22 1 0 0 0 0 10 51 1 0 0 0 0 11 24 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 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-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C21H30O11/c1-3-4-11-5-6-12(13(7-11)28-2)31-19-17(25)16(24)15(23)14(32-19)8-29-20-18(26)21(27,9-22)10-30-20/h3,5-7,14-20,22-27H,1,4,8-10H2,2H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1

4.3 InChlKey

PCNDZKRTANOUCK-RHAOSNMYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)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

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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