CAS号:17008-65-0-异沙蟾毒精 - Bufarenogin-科华智慧

1. 主信息

英文名:	Bufarenogin
中文名:	异沙蟾毒精
CAS编号:	17008-65-0
化学分子式：	C₂₄H₃₂O₆
化学分子量：	416.5 g/mol
SMILES：	CC12CCC(CC1CCC3C2C(=O)C(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
来源：	中华大蟾蜍
结构类型：	强心苷及其苷元
其它名称或标识：	bufarenogin

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	10mg	HPLC≥98%	1920	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 66 0 1 0 0 0 0 0999 V2000 -0.1991 -3.2186 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -0.5547 -2.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 2.0848 -0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 1.8673 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6602 -0.1210 0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 1.5662 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -1.8231 0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3841 -1.4366 -0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1919 -0.9717 -0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6528 0.0942 -0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0867 0.4684 -0.7758 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1649 -0.3714 -0.0086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8572 -0.2395 0.7332 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4800 -2.2322 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 -1.6649 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 0.0626 -1.4973 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8760 -1.8793 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 0.8547 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -1.2223 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 1.9723 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 0.0836 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -1.8713 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 0.1849 -2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 2.4125 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 1.5758 1.5969 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2693 0.2157 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 1.5542 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -0.5492 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 2.0105 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 1.1483 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 -1.7722 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 0.4023 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -0.2302 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 0.6393 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -3.3082 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -2.0598 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.8867 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -2.5905 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 0.7602 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -2.4229 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -2.2447 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -2.1013 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.7558 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.6228 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 2.1764 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -0.1496 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -0.4815 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.2745 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 -2.4810 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -2.5600 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 0.8236 -2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 0.3896 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 -0.8515 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 3.4672 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 2.3458 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 1.8566 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -3.5538 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 0.1507 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 2.1986 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 -1.5698 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 1.5688 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 3.0173 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 57 1 0 0 0 0 2 16 1 0 0 0 0 2 58 1 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 61 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1

4.3 InChlKey

SOGONHOGEFLVPE-PUVOGLICSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2C(=O)C(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.50026 -2.4539 0 0
M  V30 2 C -3.37469 -1.94905 0 0
M  V30 3 C -3.37441 -2.92288 0 0
M  V30 4 C -4.21791 -3.40956 0 0
M  V30 5 C -5.0617 -2.9224 0 0
M  V30 6 C -5.06198 -1.94857 0 0
M  V30 7 C -4.21847 -1.46189 0 0
M  V30 8 C -4.21845 -0.487543 0 0
M  V30 9 C -3.37465 -0.000354654 0 0
M  V30 10 C -2.53087 -0.487513 0 0
M  V30 11 C -2.53089 -1.46186 0 0
M  V30 12 C -1.68762 -1.94872 0 0
M  V30 13 O -1.68761 -2.95842 0 0
M  V30 14 C -0.843817 -1.46153 0 0
M  V30 15 C -0.8438 -0.487188 0 0
M  V30 16 C -1.68707 -0.00032495 0 0
M  V30 17 C -0.843845 1.46019 0 0
M  V30 18 C -0.000573346 0.973323 0 0
M  V30 19 C 0 0 0 0
M  V30 20 C 0.84307 -0.486406 0 0
M  V30 21 C 1.41494 0.301203 0 0
M  V30 22 O 2.38296 0.199756 0 0
M  V30 23 C 2.77912 -0.689299 0 0
M  V30 24 O 3.74714 -0.790745 0 0
M  V30 25 C 2.20725 -1.47691 0 0
M  V30 26 C 1.23923 -1.37546 0 0
M  V30 27 O -2.5531 0.499675 0 0
M  V30 28 C 0.0222255 -0.987188 0 0
M  V30 29 O 0.0222084 -1.96153 0 0
M  V30 30 O -5.92765 -3.42252 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 16
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 1 14 15
M  V30 19 1 14 29
M  V30 20 1 15 19
M  V30 21 1 15 16
M  V30 22 1 15 28
M  V30 23 1 16 17
M  V30 24 1 16 27
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 1 22 23
M  V30 32 2 23 24
M  V30 33 1 23 25
M  V30 34 2 25 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