CAS号:842133-18-0-Canagliflozin - Canagliflozin-科华智慧

1. 主信息

英文名:	Canagliflozin
中文名:	Canagliflozin
CAS编号:	842133-18-0
化学分子式：	C₂₄H₂₅FO₅S
化学分子量：	444.5 g/mol
SMILES：	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene - T777973 canagliflozin Canagliflozin Hemihydrate Canagliflozin, Anhydrous Invokana

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≥99%	432	-20℃	现货	-
科华智慧	10mg	≥98%	72	-20℃	现货	-
科华智慧	100mg	≥98%	280	-20℃	现货	-
科华智慧	250mg	≥98%	416	-20℃	现货	-
科华智慧	1g	≥98%	1280	-20℃	现货	-
科华智慧	5g	≥98%	3840	-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 56 59 0 1 0 0 0 0 0999 V2000 1.9318 0.7217 -0.9745 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 -3.4332 0.2061 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -1.1939 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 0.7213 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -1.8795 -2.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -4.0073 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -3.1591 2.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -0.2778 -0.8624 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7571 -1.6599 -0.9826 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4015 -0.1183 0.4921 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7785 -2.7684 -0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1259 -2.4693 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6191 1.1779 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -3.5053 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 1.4387 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 2.1097 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 2.6312 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 3.5630 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 3.3022 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 2.8888 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 4.8470 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 2.3876 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 3.1077 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 0.9605 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 2.2809 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -0.1781 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -0.2050 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -1.2508 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -1.3045 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 -2.3504 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3773 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -0.1326 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6711 -1.7174 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -0.1272 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -2.8744 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -2.4586 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -3.5081 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -4.5098 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 0.7107 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 0.5977 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -1.8252 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -3.9276 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 1.9211 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 4.0168 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 2.4151 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 3.9523 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -3.8278 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 5.4873 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 5.4242 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 4.6656 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 4.1774 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 2.6459 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 0.6207 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -1.2488 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 -1.3262 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -3.1850 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 40 1 0 0 0 0 5 9 1 0 0 0 0 5 41 1 0 0 0 0 6 11 1 0 0 0 0 6 42 1 0 0 0 0 7 14 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 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-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

4.3 InChlKey

XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

4.4 Canonical SMILES

CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

4.5 lsomeric SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

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