CAS号:184673-79-8-乙酰沙蟾毒精 - Acetylarenobufagin-科华智慧

1. 主信息

英文名:	Acetylarenobufagin
中文名:	乙酰沙蟾毒精
CAS编号:	184673-79-8
化学分子式：	C₂₆H₃₄O₇
化学分子量：	458.5 g/mol
SMILES：	CC(=O)OC1CCC2(C(C1)CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥98%	960	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2880	2-8℃	现货	-
科华智慧	1mg	98%	960	2-8℃	现货	-
科华智慧	5mg	98%	2800	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 67 71 0 1 0 0 0 0 0999 V2000 2.1378 -1.5457 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 3.1085 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 3.0494 -0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 -0.7405 0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -1.9236 -0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 -0.6992 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8405 -1.8924 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -0.5612 0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9490 0.6850 0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3936 -0.4411 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4037 0.5435 0.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1188 0.8721 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7785 -0.9642 0.8948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7375 -1.8535 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 1.9857 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3418 0.8974 -0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5288 -0.4826 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -1.8200 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 2.0558 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 1.2296 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 0.3288 -2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 -1.2108 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 1.2307 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 0.9688 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 0.9616 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -0.5309 0.1256 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5448 0.1140 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 0.8017 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.1929 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 -0.8045 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6798 0.1509 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.2942 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 -1.0264 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.6750 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 0.7260 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -1.3213 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -2.6929 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -2.0933 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 2.0897 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 1.9247 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.0374 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -1.5088 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -1.4304 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 -2.8485 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 0.8896 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.3143 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -0.2479 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 1.1620 -2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -0.8655 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -2.2878 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.8535 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 1.0516 2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 2.3176 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.1693 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 0.9150 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 1.9262 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 1.4380 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 1.4354 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 -0.9869 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -1.5828 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 3.9067 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 1.8623 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -1.8578 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4697 0.6613 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0924 -0.1934 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5371 -1.0778 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8473 -1.9712 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 60 1 0 0 0 0 2 15 1 0 0 0 0 2 61 1 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 30 2 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 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 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C26H34O7/c1-14(27)33-17-8-10-24(2)16(12-17)5-6-19-21(24)22(29)23(30)25(3)18(9-11-26(19,25)31)15-4-7-20(28)32-13-15/h4,7,13,16-19,21-22,29,31H,5-6,8-12H2,1-3H3/t16-,17+,18-,19-,21-,22+,24+,25+,26+/m1/s1

4.3 InChlKey

QXXMSIJXDTVQBY-VDFARBNLSA-N

4.4 Canonical SMILES

CC(=O)OC1CCC2(C(C1)CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)C

4.5 lsomeric SMILES

CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[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)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.61495 4.96856 0 0
M  V30 2 C 5.8243 4.39395 0 0
M  V30 3 O 4.93135 4.79136 0 0
M  V30 4 O 5.92661 3.42192 0 0
M  V30 5 C 5.08022 2.9331 0 0
M  V30 6 C 4.23335 3.42204 0 0
M  V30 7 C 3.38676 2.93358 0 0
M  V30 8 C 3.38704 1.95618 0 0
M  V30 9 C 4.23391 1.46724 0 0
M  V30 10 C 5.0805 1.9557 0 0
M  V30 11 C 4.23389 0.489327 0 0
M  V30 12 C 3.38701 0.000355952 0 0
M  V30 13 C 2.54013 0.489297 0 0
M  V30 14 C 2.54015 1.46721 0 0
M  V30 15 C 1.69379 1.95585 0 0
M  V30 16 C 0.846905 1.46688 0 0
M  V30 17 O -0.0255975 1.97046 0 0
M  V30 18 C 0.846888 0.488971 0 0
M  V30 19 C 1.69325 0.00032614 0 0
M  V30 20 C 0.846933 -1.46553 0 0
M  V30 21 C 0.000575444 -0.976886 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 C -0.846078 0.488322 0 0
M  V30 24 C -1.42016 -0.302077 0 0
M  V30 25 O -2.39171 -0.200103 0 0
M  V30 26 C -2.78918 0.692269 0 0
M  V30 27 O -3.76072 0.794243 0 0
M  V30 28 C -2.21509 1.48267 0 0
M  V30 29 C -1.24354 1.38069 0 0
M  V30 30 O 2.55927 -0.499674 0 0
M  V30 31 C -0.0191372 0.988971 0 0
M  V30 32 O 1.69378 2.95585 0 0
M  V30 33 C 2.52101 2.45618 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 10
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 14
M  V30 10 1 8 9
M  V30 11 1 8 33
M  V30 12 1 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 19
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 32
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 22
M  V30 24 1 18 19
M  V30 25 1 18 31
M  V30 26 1 19 20
M  V30 27 1 19 30
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 23 29
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 2 26 27
M  V30 36 1 26 28
M  V30 37 2 28 29
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