CAS号:5593-20-4-17,21-二丙酸倍他米松酯 - Betamethasone Dipropionate-科华智慧

1. 主信息

英文名:	Betamethasone Dipropionate
中文名:	17,21-二丙酸倍他米松酯
CAS编号:	5593-20-4
化学分子式：	C₂₈H₃₇FO₇
化学分子量：	504.6 g/mol
SMILES：	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC
来源：	-
结构类型：	-
其它名称或标识：	augmented betamethasone dipropionate Beloderm betamethasone dipropionate betamethasone propionate betamethasone-17,21-dipropionate

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≥98%	160	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	194	点击购买	2-8℃	现货	-
科华智慧	5g	≥97%	748	点击购买	2-8℃	现货	-
科华智慧	25g	≥97%	2304	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 73 76 0 1 0 0 0 0 0999 V2000 2.4095 0.0847 1.1757 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -1.0192 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 2.0787 -1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -1.2859 -1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 1.0857 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -2.3902 0.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 1.0315 2.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 3.3176 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -0.3573 -0.8408 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6678 -1.3869 -0.5036 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0753 -0.9344 -0.9221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4285 0.3976 -0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6947 -1.1429 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1107 -2.6855 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 0.9347 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -2.6397 -0.6914 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3145 1.4748 -0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9037 0.8744 -0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1057 -2.0361 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -0.0550 -2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -1.5897 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -0.3034 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -0.5889 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 -3.2951 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 1.3050 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 2.0840 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -0.2476 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 0.8633 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 2.1454 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 -1.7014 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 0.9821 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -1.4691 3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 -2.1822 3.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 2.3724 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 2.4406 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.8378 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -1.5249 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -0.7662 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -3.5662 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -2.7318 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 0.7595 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 1.7282 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -3.2622 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 2.2682 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -2.9287 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.3377 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -0.8976 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 0.7993 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.1841 -2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -2.3901 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -1.4513 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -3.5094 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 -2.7219 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -4.2721 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 1.3662 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 2.2973 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 0.6061 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 2.9819 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 2.9660 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 -1.1047 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 1.1343 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 1.4869 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 3.0472 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -0.3922 3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -1.8325 3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 -1.8359 3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -1.9939 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 -3.2641 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 1.7422 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 2.1320 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1245 3.8548 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 4.1725 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 4.5594 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 17 1 0 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 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,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

4.2 InChl

InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

4.3 InChlKey

CIWBQSYVNNPZIQ-XYWKZLDCSA-N

4.4 Canonical SMILES

CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC

4.5 lsomeric SMILES

CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.92402 0.43573 0 0
M  V30 2 C -7.24527 -0.230695 0 0
M  V30 3 C -7.48304 -1.15172 0 0
M  V30 4 O -8.39955 -1.40632 0 0
M  V30 5 O -6.80429 -1.81814 0 0
M  V30 6 C -5.88778 -1.56354 0 0
M  V30 7 C -5.20903 -2.22997 0 0
M  V30 8 O -5.4468 -3.15099 0 0
M  V30 9 C -3.376 -1.72077 0 0
M  V30 10 C -3.93512 -0.95122 0 0
M  V30 11 C -3.376 -0.181667 0 0
M  V30 12 C -2.47134 -0.47561 0 0
M  V30 13 C -2.47134 -1.42683 0 0
M  V30 14 C -1.64756 -1.90244 0 0
M  V30 15 C -0.82378 -1.42683 0 0
M  V30 16 C -0.82378 -0.47561 0 0
M  V30 17 C -1.64756 1.05607e-16 0 0
M  V30 18 C -1.64756 0.95122 0 0
M  V30 19 C -0.82378 1.42683 0 0
M  V30 20 C 2.11213e-16 0.95122 0 0
M  V30 21 C 0.82378 1.42683 0 0
M  V30 22 C 1.64756 0.95122 0 0
M  V30 23 O 2.47134 1.42683 0 0
M  V30 24 C 1.64756 9.50459e-16 0 0
M  V30 25 C 0.82378 -0.47561 0 0
M  V30 26 C 0 0 0 0
M  V30 27 C 4.7523e-16 -0.95122 0 0
M  V30 28 F 0.82378 -1.42683 0 0
M  V30 29 O -1.05607e-15 -1.90244 0 0
M  V30 30 C -2.08444 -2.29581 0 0
M  V30 31 C -4.88634 -0.95122 0 0
M  V30 32 O -2.94416 -2.56832 0 0
M  V30 33 C -3.46223 -3.36607 0 0
M  V30 34 O -4.41215 -3.31629 0 0
M  V30 35 C -3.03039 -4.21362 0 0
M  V30 36 C -2.08047 -4.2634 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 13
M  V30 10 1 9 10
M  V30 11 1 9 32
M  V30 12 1 10 11
M  V30 13 1 10 31
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 30
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 15 29
M  V30 22 1 16 26
M  V30 23 1 16 17
M  V30 24 1 16 28
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 26
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 24
M  V30 33 2 24 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 32 33
M  V30 37 2 33 34
M  V30 38 1 33 35
M  V30 39 1 35 36
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