CAS号:20987-24-0-酯蟾毒精 - Resibufagin-科华智慧

1. 主信息

英文名:	Resibufagin
中文名:	酯蟾毒精
CAS编号:	20987-24-0
化学分子式：	C₂₄H₃₀O₅
化学分子量：	398.5 g/mol
SMILES：	CC12CCC3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6C3(CCC(C6)O)C=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：	-

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	5mg	HPLC≥98%	2400	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 59 64 0 1 0 0 0 0 0999 V2000 -0.4667 -2.9514 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 1.9282 1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 0.2620 -2.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 1.7469 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 2.3136 -0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -1.6183 0.1672 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2963 -0.8947 -0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2545 -1.3665 -0.2611 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6045 -1.8893 1.5705 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5419 0.1627 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5566 -1.2119 0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9938 -1.3653 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 0.6141 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.4964 -0.7093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4600 0.9093 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -2.1323 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -0.3181 0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5038 -1.4336 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -1.8226 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 2.0059 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -0.2441 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 0.2046 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 0.1416 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 2.5087 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 1.7001 1.6425 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7180 -0.4827 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 0.8385 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 0.3530 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 1.5452 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -1.7382 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -1.8304 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.5045 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 -2.2117 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -0.4289 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -2.0613 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 1.0318 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 1.1633 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 0.6584 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 1.9912 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -3.2121 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -1.9017 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -0.2118 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -1.3296 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -2.5012 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.9053 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 -2.3574 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -2.2237 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 2.6192 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.2044 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 0.0100 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -0.3504 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -0.2582 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 3.5614 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 2.4681 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 2.0369 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 -1.3554 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 1.1768 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 1.4232 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 0.1801 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 25 1 0 0 0 0 2 58 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 22 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 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 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 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde

4.2 InChl

InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1

4.3 InChlKey

LFLJTMIVTFTLOA-UIZOPSFESA-N

4.4 Canonical SMILES

CC12CCC3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6C3(CCC(C6)O)C=O

4.5 lsomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)CC2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)C=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.93981 0.888692 0 0
M  V30 2 C 4.04926 1.40286 0 0
M  V30 3 C 4.04924 0.467528 0 0
M  V30 4 C 3.23923 -0.000150454 0 0
M  V30 5 C 2.42973 0.467216 0 0
M  V30 6 C 2.42974 1.40254 0 0
M  V30 7 C 3.23975 1.87022 0 0
M  V30 8 C 4.04921 3.27225 0 0
M  V30 9 O 2.43029 3.27225 0 0
M  V30 10 C 4.85871 2.80488 0 0
M  V30 11 C 4.85926 1.87053 0 0
M  V30 12 C 5.66843 1.40336 0 0
M  V30 13 C 6.4776 1.87053 0 0
M  V30 14 O 7.28677 1.40336 0 0
M  V30 15 C 7.28677 0.469014 0 0
M  V30 16 O 8.09593 0.00184135 0 0
M  V30 17 C 6.4776 0.00184135 0 0
M  V30 18 C 5.66843 0.469014 0 0
M  V30 19 C 1.61975 1.87019 0 0
M  V30 20 C 0.809742 1.40251 0 0
M  V30 21 C 0.809726 0.467187 0 0
M  V30 22 C 1.61972 -0.000462391 0 0
M  V30 23 C 1.61999 -0.935299 0 0
M  V30 24 C 0.81026 -1.40249 0 0
M  V30 25 C 0.000266962 -0.934837 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 O -0.869214 -1.437 0 0
M  V30 28 C 2.42931 -0.467881 0 0
M  V30 29 O 2.14043 -1.35696 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 22
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 19
M  V30 11 1 7 9
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 18
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 15 17
M  V30 23 2 17 18
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 28
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 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