CAS号:4026-95-3-去乙酰华蟾毒精 - Desacetylcinobufagin-科华智慧

1. 主信息

英文名:	Desacetylcinobufagin
中文名:	去乙酰华蟾毒精
CAS编号:	4026-95-3
化学分子式：	C₂₄H₃₂O₅
化学分子量：	400.5 g/mol
SMILES：	CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=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：	desacetylcinobufagin

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≥95%	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 61 66 0 1 0 0 0 0 0999 V2000 0.4428 -2.5550 0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -2.5544 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 1.3198 -1.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 1.8763 0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 1.7372 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -1.2438 0.3019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0004 -0.1268 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4771 -1.0729 0.6634 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5991 -2.2442 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9798 0.3736 0.4107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0147 -0.3092 -0.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9876 -1.8137 -1.0175 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4915 0.5678 0.8129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3619 1.2756 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 1.3617 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -2.1001 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 -0.5041 0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6522 -0.2972 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 -1.9307 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 1.9793 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 0.2673 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -0.2373 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 0.4355 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 2.2283 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 1.1714 -1.7468 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4906 -0.3584 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 1.3366 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.1174 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 1.3001 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -1.2684 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -2.7584 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 0.5543 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 0.1925 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -1.9674 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 1.5728 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 2.0484 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 1.1572 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 2.3918 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -3.1179 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -2.0282 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -0.4590 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -0.5148 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -1.1384 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.5890 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -2.6473 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -2.2026 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 2.7710 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 2.1047 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -0.3927 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 -0.9651 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -0.5100 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 1.2441 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 0.4935 2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 3.2215 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 2.2468 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -3.4894 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 1.3252 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.1872 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 1.9598 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6432 2.2153 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 -0.3321 -1.5153 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 12 1 0 0 0 0 2 56 1 0 0 0 0 3 25 1 0 0 0 0 3 60 1 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 14 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 13 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 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 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 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 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,19+,20-,21-,22+,23-,24-/m1/s1

4.3 InChlKey

IXZHDDUFQVXHIL-UOAIQHMYSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)O

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=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 -2.33946 -2.37548 0 0
M  V30 2 C -3.22641 -1.86341 0 0
M  V30 3 C -3.22614 -2.79445 0 0
M  V30 4 C -4.03258 -3.25974 0 0
M  V30 5 C -4.83929 -2.79399 0 0
M  V30 6 C -4.83955 -1.86295 0 0
M  V30 7 C -4.03311 -1.39765 0 0
M  V30 8 C -4.0331 -0.46612 0 0
M  V30 9 C -3.22637 -0.00033907 0 0
M  V30 10 C -2.41967 -0.466092 0 0
M  V30 11 C -2.41968 -1.39763 0 0
M  V30 12 C -1.61346 -1.8631 0 0
M  V30 13 C -0.80674 -1.39731 0 0
M  V30 14 C -0.806724 -0.465781 0 0
M  V30 15 C -1.61294 -0.000310672 0 0
M  V30 16 C -0.806767 1.39603 0 0
M  V30 17 O -2.41912 1.39603 0 0
M  V30 18 C -0.000548153 0.930556 0 0
M  V30 19 C 0 0 0 0
M  V30 20 C 0.805885 -0.465278 0 0
M  V30 21 C 1.61177 -9.25186e-16 0 0
M  V30 22 O 2.41766 -0.465278 0 0
M  V30 23 C 2.41766 -1.39583 0 0
M  V30 24 O 3.22354 -1.86111 0 0
M  V30 25 C 1.61177 -1.86111 0 0
M  V30 26 C 0.805885 -1.39583 0 0
M  V30 27 O 0.86533 1.43081 0 0
M  V30 28 C 0.0593017 -0.965781 0 0
M  V30 29 O -5.70524 -3.29411 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 29
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 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 1 14 15
M  V30 20 1 14 28
M  V30 21 1 15 17
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 18
M  V30 25 1 18 19
M  V30 26 1 18 27
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