CAS号:37067-30-4-4-甲基香豆素-2-乙酰氨基-2-脱氧-β-D-吡喃葡萄糖苷 - 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl--科华智慧

1. 主信息

英文名:	2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-4-methyl-
中文名:	4-甲基香豆素-2-乙酰氨基-2-脱氧-β-D-吡喃葡萄糖苷
CAS编号:	37067-30-4
化学分子式：	C₁₈H₂₁NO₈
化学分子量：	379.4 g/mol
SMILES：	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	4-methylumbelliferyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside 4-methylumbelliferyl 2-acetamido-2-deoxy-beta-D-glucopyranoside 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide 4-methylumbelliferyl-N-acetyl-beta-glucosamine 4-methylumbelliferyl-N-acetylglucosaminide

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	50mg	98%	116	-20℃	现货	-
科华智慧	250mg	98%	336	-20℃	现货	-
科华智慧	1g	98%	896	-20℃	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 1.5898 -1.3586 0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.7812 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 0.1330 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -2.5959 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -3.9844 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 3.1268 1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.5158 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 -2.6312 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.8898 -0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 0.5773 0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9663 -0.3336 -0.6493 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8468 -1.7843 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3865 -2.2427 -0.2039 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5618 -0.0294 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2103 -3.6447 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 3.0518 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 0.8162 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -0.3553 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.0263 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 4.2760 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -0.2969 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 0.9000 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 2.0689 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 0.8684 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -0.3054 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4741 2.1385 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -1.5762 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 0.7092 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -0.2810 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -1.8685 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -2.2453 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -0.0472 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -3.6933 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -4.3923 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 1.9480 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 0.0884 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -3.4751 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -3.3312 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -1.3079 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 2.9448 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 5.1607 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 4.3985 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 4.1775 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 3.0336 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 -0.3657 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 1.9642 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 2.5935 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 2.8577 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 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 20 43 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

4.2 InChl

InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16-,17-,18-/m1/s1

4.3 InChlKey

QCTHLCFVVACBSA-JVNHZCFISA-N

4.4 Canonical SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C

4.5 lsomeric SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C

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