CAS号:1524-88-5-Flurandrenolide - Flurandrenolide-科华智慧

1. 主信息

英文名:	Flurandrenolide
中文名:	Flurandrenolide
CAS编号:	1524-88-5
化学分子式：	C₂₄H₃₃FO₆
化学分子量：	436.5 g/mol
SMILES：	CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	Cordran Flurandrenolide Flurandrenolone Haelan

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	1.2ml	1000μg/ml in methanol	1560	-20°C	现货	-
科华智慧	1.2ml	100μg/ml in methanol	520	-20°C	现货	-
科华智慧	10mg	HPLC≥99%	640	-20°C	现货	-
科华智慧	5mg	98%	320	-20°C	现货	-
科华智慧	10mg	98%	560	-20°C	现货	-
科华智慧	25mg	98%	960	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 64 68 0 1 0 0 0 0 0999 V2000 3.7973 2.5166 1.6635 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 0.5421 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 2.3038 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -2.8775 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.6696 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 -2.5025 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 0.6662 -2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -0.6722 0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5410 0.5827 0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8917 0.2594 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7725 0.0091 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5600 -0.6429 -0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3991 1.5121 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 1.2286 1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7935 -1.5323 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -1.8829 -0.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0761 -0.9293 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6959 1.5523 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.4960 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 0.4534 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 1.3004 1.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9573 -0.9072 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 1.8658 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 -1.7514 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -1.7347 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -0.9450 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 0.9576 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -2.1278 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 2.8105 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 1.8701 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 0.2407 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 1.0796 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -0.2732 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.0323 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 1.2499 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 2.5623 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 1.1151 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -1.0030 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -2.4723 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -2.3443 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 2.1018 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 2.2261 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -2.5004 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.6123 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -1.0282 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 0.8159 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -2.6432 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -2.1304 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -2.7996 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -1.6735 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -1.3804 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -2.4513 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 -0.5921 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.5691 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 1.9434 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -2.9634 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -1.9297 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 2.4916 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 3.8375 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 2.8312 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 2.8756 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 1.4967 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 1.2259 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -1.7843 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 22 2 0 0 0 0 6 28 1 0 0 0 0 6 64 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

4.2 InChl

InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

4.3 InChlKey

POPFMWWJOGLOIF-XWCQMRHXSA-N

4.4 Canonical SMILES

CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C

4.5 lsomeric SMILES

C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)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