CAS号:1177-87-3-醋酸地塞米松 - Dexamethasone acetate-科华智慧

1. 主信息

英文名:	Dexamethasone acetate
中文名:	醋酸地塞米松
CAS编号:	1177-87-3
化学分子式：	C₂₄H₃₁FO₆
化学分子量：	434.5 g/mol
SMILES：	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
来源：	-
结构类型：	-
其它名称或标识：	dexamethasone acetate dexamethasone acetate, (6alpha,11beta)-isomer Fortecortin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	100mg	HPLC≥97%	280	点击购买	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methanol	208	点击购买	2-8℃	现货	-
科华智慧	1g	≥96%	128	点击购买	2-8℃	现货	-
科华智慧	5g	≥96%	400	点击购买	2-8℃	现货	-
科华智慧	25g	≥96%	1200	点击购买	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 65 0 1 0 0 0 0 0999 V2000 1.9912 0.2137 1.2545 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -0.4514 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.9187 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 -0.4744 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 1.6439 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 0.7139 1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 0.2400 1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.1421 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0513 -1.2462 -0.0585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3550 -1.0339 -0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9222 0.3334 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3328 -0.7029 0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7918 -2.5444 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 1.1925 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -2.2283 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9260 1.5074 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4079 0.5768 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2785 -2.2025 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.0417 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.9812 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -0.6555 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -0.0540 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 -3.1379 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 0.7698 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 1.8398 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -0.6054 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 1.1357 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 1.8961 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 0.6726 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 1.1081 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6382 1.7396 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -1.2330 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -1.0182 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 -2.8161 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -3.3795 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 1.1805 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 2.0134 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -2.4542 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 2.3694 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -3.1357 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -2.3431 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -0.9251 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.8235 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 0.0720 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.0108 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -2.8123 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -3.0535 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -2.8859 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -4.1852 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 0.0381 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 1.7652 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 0.6660 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 0.4887 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 2.7788 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.7565 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 -1.4999 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 1.9358 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 0.8819 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 2.8355 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 1.5497 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 2.8135 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5514 1.3012 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 53 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 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 11 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

4.2 InChl

InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1

4.3 InChlKey

AKUJBENLRBOFTD-RPRRAYFGSA-N

4.4 Canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C

4.5 lsomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.58779 -0.809017 0 0
M  V30 2 C 0.587785 -0.809017 0 0
M  V30 3 C -2.44249e-15 -1.61803 0 0
M  V30 4 C -0.951057 -1.30902 0 0
M  V30 5 C -1.81708 -1.80902 0 0
M  V30 6 C -1.81708 -2.80902 0 0
M  V30 7 C -2.68311 -3.30902 0 0
M  V30 8 C -3.54913 -2.80902 0 0
M  V30 9 C -4.41516 -3.30902 0 0
M  V30 10 C -5.28118 -2.80902 0 0
M  V30 11 O -6.14721 -3.30902 0 0
M  V30 12 C -5.28118 -1.80902 0 0
M  V30 13 C -4.41516 -1.30902 0 0
M  V30 14 C -3.54913 -1.80902 0 0
M  V30 15 C -2.68311 -1.30902 0 0
M  V30 16 C -2.68311 -0.309017 0 0
M  V30 17 C -1.81708 0.190983 0 0
M  V30 18 C -0.951057 -0.309017 0 0
M  V30 19 C 0 0 0 0
M  V30 20 C 0.743145 0.669131 0 0
M  V30 21 O 1.6942 0.360114 0 0
M  V30 22 C 0.535233 1.64728 0 0
M  V30 23 O 1.27838 2.31641 0 0
M  V30 24 C 2.22943 2.00739 0 0
M  V30 25 O 2.43735 1.02924 0 0
M  V30 26 C 2.97258 2.67652 0 0
M  V30 27 O -0.207912 0.978148 0 0
M  V30 28 C -1.35779 0.604528 0 0
M  V30 29 O -3.54913 0.190983 0 0
M  V30 30 F -3.54913 -0.809017 0 0
M  V30 31 C -4.51506 -2.06784 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 18
M  V30 6 1 4 5
M  V30 7 1 5 15
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 14
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 31
M  V30 20 1 15 16
M  V30 21 1 15 30
M  V30 22 1 16 17
M  V30 23 1 16 29
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 18 28
M  V30 27 1 19 20
M  V30 28 1 19 27
M  V30 29 2 20 21
M  V30 30 1 20 22
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 2 24 25
M  V30 34 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END

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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