CAS号:465-11-2-日蟾毒它灵 - Gamabufotalin-科华智慧

1. 主信息

英文名:	Gamabufotalin
中文名:	日蟾毒它灵
CAS编号:	465-11-2
化学分子式：	C₂₄H₃₄O₅
化学分子量：	402.5 g/mol
SMILES：	CC12CCC(CC1CCC3C2C(CC4(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：	gamabufotalin

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%	896	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 63 67 0 1 0 0 0 0 0999 V2000 -1.4034 -1.5585 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 3.0109 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 -1.0295 -0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 -1.5182 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2577 -1.1686 -1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -0.4906 0.3999 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8338 -0.6496 -0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7530 0.5667 0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2871 0.8642 0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2100 0.3871 -0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5396 -1.1309 -0.6728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0605 1.9024 -0.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3465 2.0284 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 0.9286 0.9253 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4571 -1.9606 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -0.5432 1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 -1.9790 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 0.1919 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 1.0337 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -1.4229 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 0.9757 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.0815 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 0.7210 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 -0.7795 0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8180 0.3303 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 1.1883 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 -0.9603 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 0.7055 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -0.7246 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -0.7624 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 0.5847 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -1.4653 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 2.0144 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 2.1206 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 2.9862 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 1.9723 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -2.7937 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -2.1798 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -0.0484 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.5697 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.6107 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -3.0190 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 -0.4728 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 0.9349 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 0.6929 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 2.1226 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -2.5064 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -1.0793 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 1.9362 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 0.9044 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 0.1805 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 2.1706 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 0.8758 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 0.7344 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 1.1956 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3617 1.1620 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 -1.2266 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -2.3956 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 2.9278 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 2.2395 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -1.7412 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4242 -1.9936 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 1.3446 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 58 1 0 0 0 0 2 12 1 0 0 0 0 2 59 1 0 0 0 0 3 24 1 0 0 0 0 3 62 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 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 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 25 1 0 0 0 0 14 36 1 0 0 0 0 15 17 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 16 40 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 19 23 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 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 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,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1

4.3 InChlKey

FMTLOAVOGWSPEF-KJRPADTMSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2C(CC4(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[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 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.5011 -2.45472 0 0
M  V30 2 C -3.37582 -1.9497 0 0
M  V30 3 C -3.37554 -2.92386 0 0
M  V30 4 C -4.21933 -3.4107 0 0
M  V30 5 C -5.06339 -2.92338 0 0
M  V30 6 C -5.06367 -1.94922 0 0
M  V30 7 C -4.21988 -1.46238 0 0
M  V30 8 C -4.21987 -0.487706 0 0
M  V30 9 C -3.37578 -0.000354772 0 0
M  V30 10 C -2.53172 -0.487676 0 0
M  V30 11 C -2.53174 -1.46235 0 0
M  V30 12 C -1.68818 -1.94937 0 0
M  V30 13 C -0.844099 -1.46202 0 0
M  V30 14 C -0.844082 -0.487351 0 0
M  V30 15 C -1.68764 -0.000325059 0 0
M  V30 16 C -0.844127 1.46067 0 0
M  V30 17 C -0.000573538 0.973649 0 0
M  V30 18 C 0 0 0 0
M  V30 19 C 0.843205 -0.486825 0 0
M  V30 20 C 1.4155 0.300874 0 0
M  V30 21 O 2.38382 0.1991 0 0
M  V30 22 C 2.77984 -0.690373 0 0
M  V30 23 O 3.74815 -0.792147 0 0
M  V30 24 C 2.20754 -1.47807 0 0
M  V30 25 C 1.23922 -1.3763 0 0
M  V30 26 O -2.55366 0.499675 0 0
M  V30 27 C 0.0219432 -0.987351 0 0
M  V30 28 O -1.68817 -2.94937 0 0
M  V30 29 O -5.92935 -3.4235 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 12 28
M  V30 18 1 13 14
M  V30 19 1 14 18
M  V30 20 1 14 15
M  V30 21 1 14 27
M  V30 22 1 15 16
M  V30 23 1 15 26
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 25
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 24
M  V30 33 2 24 25
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
蒺藜	Puncturevine Caltrop Fruit	Fructus Tribuli
莲子心	Lotus Plumule	Plumula Nelumbinis

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7. 相关靶点

基因靶点	靶点位置	参考文献
AQP4	18q11.2	31746080
ATP1A3	19q13.2	31746080

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8. 相关疾病

疾病名称	疾病类型	参考文献
Glioblastoma	disease	31746080

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