CAS号:464-74-4-沙蟾毒精 - Arenobufagin-科华智慧

1. 主信息

英文名:	Arenobufagin
中文名:	沙蟾毒精
CAS编号:	464-74-4
化学分子式：	C₂₄H₃₂O₆
化学分子量：	416.5 g/mol
SMILES：	CC12CCC(CC1CCC3C2C(C(=O)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：	3,11,14-trihydroxy-12-oxo-bufa-20,22-dienolide arenobufagin

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	20mg	HPLC≥98%	960	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 -1.4352 -1.5497 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 2.7532 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 2.9573 0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -0.7932 0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 -1.5530 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1580 -1.2806 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -0.7883 -0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8966 0.3261 -0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5421 -0.5419 0.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3145 0.0155 -0.9237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1395 0.8594 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7809 -1.4227 -0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3733 -2.1967 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 1.7023 -0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2646 0.9762 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5754 -0.6661 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -2.4901 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 1.9251 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 0.9967 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 0.3052 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -1.5180 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 0.1126 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 1.0764 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.9242 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -0.4863 1.3874 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5761 0.3351 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 1.1496 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -0.9554 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 0.6282 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -0.8011 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -0.7903 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 0.3308 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 -1.6682 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -2.9621 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -2.3289 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 1.8192 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.0236 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 -0.3872 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -1.6838 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -3.4743 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -2.5723 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 2.0286 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 0.7621 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -0.1796 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 1.0726 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -1.3899 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -2.5252 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.2098 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -0.5071 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.1431 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.0072 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 0.3361 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 2.0731 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 1.6189 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 1.2556 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 -0.5252 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.4013 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 3.5873 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -1.6883 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 2.1998 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 -1.7017 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5586 1.2345 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 57 1 0 0 0 0 2 14 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 59 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 13 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 18 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 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 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 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 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 60 1 0 0 0 0 28 61 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,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-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/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1

4.3 InChlKey

JGDCRWYOMWSTFC-AZGSIFHYSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2C(C(=O)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]2[C@@H](C(=O)[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 C 0.843817 1.46153 0 0
M  V30 14 O -0.0306093 1.96638 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 -0.842923 0.486662 0 0
M  V30 21 C -1.41503 -0.300773 0 0
M  V30 22 O -2.38302 -0.199033 0 0
M  V30 23 C -2.77891 0.690142 0 0
M  V30 24 O -3.7469 0.791882 0 0
M  V30 25 C -2.2068 1.47758 0 0
M  V30 26 C -1.23881 1.37584 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 1.68761 2.94872 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 1 12 13
M  V30 17 1 12 29
M  V30 18 2 13 14
M  V30 19 1 13 15
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
蟾酥	Toad Skin Secretion Cake	Bufo bufo gargarizans, Bufo melanostictus

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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