CAS号:461432-26-8-达格列净 - Dapagliflozin-科华智慧

1. 主信息

英文名:	Dapagliflozin
中文名:	达格列净
CAS编号:	461432-26-8
化学分子式：	C₂₁H₂₅ClO₆
化学分子量：	408.9 g/mol
SMILES：	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl
来源：	合成化合物
结构类型：	-
其它名称或标识：	(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol 2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol BMS 512148 BMS-512148 BMS512148

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%	360	-20℃	现货	-
科华智慧	100mg	HPLC≥98%	960	-20℃	现货	-
科华智慧	50mg	≥98%	224	-20℃	现货	-
科华智慧	100mg	≥98%	384	-20℃	现货	-
科华智慧	1g	≥98%	1440	-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 53 55 0 1 0 0 0 0 0999 V2000 -1.8232 4.1754 0.4026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 0.3120 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -3.5002 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -1.2087 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 -2.7672 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 1.1068 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -1.4847 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -2.1679 0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2670 -1.1727 1.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2442 -1.9751 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7487 0.2571 0.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6313 -0.5060 -0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5951 1.2370 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -0.2697 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 1.0436 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.3296 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.9452 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 3.2313 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 1.7045 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 3.0392 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 0.8486 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 1.4597 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -0.5252 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 0.6708 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -1.3140 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.7160 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -2.7096 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5211 -3.0437 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -2.0883 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.4950 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -2.3303 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 0.5877 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -0.1701 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -0.5311 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -0.8421 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -3.6037 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -0.9406 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -2.4527 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 0.1997 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 2.4926 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 4.0787 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6442 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.2197 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 1.6051 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 2.5349 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -1.0010 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 1.1426 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -2.3910 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -3.5073 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -2.6356 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 -3.9851 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -3.1288 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1252 -2.2481 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

4.3 InChlKey

JVHXJTBJCFBINQ-ADAARDCZSA-N

4.4 Canonical SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl

4.5 lsomeric SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

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