CAS号:470-37-1-华蟾毒精；华蟾蜍精

1. 主信息

英文名:	Cinobufagin
中文名:	华蟾毒精；华蟾蜍精
CAS编号:	470-37-1
化学分子式：	C₂₆H₃₄O₆
化学分子量：	442.5 g/mol
SMILES：	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=COC(=O)C=C6
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：	5beta-bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta-dihydroxy-, 16-acetate cinobufagin

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%	240	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 66 71 0 1 0 0 0 0 0999 V2000 0.3887 -2.0647 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -1.8490 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 0.8892 -1.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 2.8131 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -3.9394 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 2.8903 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -0.8428 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6737 0.3941 0.5752 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5195 -1.8272 -0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6837 -0.8135 0.7479 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3426 0.5487 0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7108 0.2493 -0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8541 -1.2693 -0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8694 0.5984 0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1163 1.7070 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 1.6802 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -1.9778 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -0.6091 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3302 0.3868 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -1.9507 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 1.9136 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 0.9856 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -0.4573 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.5448 2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.0521 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 0.8642 -1.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1802 0.4460 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 2.1234 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -3.2020 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 1.0652 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -3.6705 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 2.3215 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.4388 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -0.9447 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 0.6680 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 0.6424 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -1.4530 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 1.9217 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 2.5720 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 1.5547 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 2.6557 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -2.9356 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -1.9622 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -0.6505 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 0.1336 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -0.3681 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.3472 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -2.7651 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -2.1687 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 2.7953 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 1.9542 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -0.5377 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -1.2847 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.3254 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 1.4378 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 0.5013 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 2.9780 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 2.1528 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.9479 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -0.4359 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 2.7004 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1675 1.7291 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 0.6794 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -3.4482 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -3.1852 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -4.7523 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 0 0 0 3 62 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 32 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 23 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 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 26 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 30 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1

4.3 InChlKey

SCULJPGYOQQXTK-OLRINKBESA-N

4.4 Canonical SMILES

CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=COC(=O)C=C6

4.5 lsomeric SMILES

CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)C)C6=COC(=O)C=C6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.02379 -4.87157 0 0
M  V30 2 C -5.39671 -4.17471 0 0
M  V30 3 O -4.47967 -4.36935 0 0
M  V30 4 O -5.68666 -3.28321 0 0
M  V30 5 C -4.87493 -2.81424 0 0
M  V30 6 C -4.87548 -1.87678 0 0
M  V30 7 C -4.06277 -1.40754 0 0
M  V30 8 C -4.06275 -0.469088 0 0
M  V30 9 C -3.25004 0.000150956 0 0
M  V30 10 C -2.43784 -0.468775 0 0
M  V30 11 C -2.43785 -1.40722 0 0
M  V30 12 C -3.25057 -1.87646 0 0
M  V30 13 C -4.06273 -3.28317 0 0
M  V30 14 O -2.43841 -3.28317 0 0
M  V30 15 C -1.62516 -1.87644 0 0
M  V30 16 C -0.812445 -1.4072 0 0
M  V30 17 C -0.812428 -0.468747 0 0
M  V30 18 C -1.62512 0.000463934 0 0
M  V30 19 C -1.62539 0.938421 0 0
M  V30 20 C -0.812964 1.40717 0 0
M  V30 21 C -0.000267853 0.937957 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O 0.880625 1.44671 0 0
M  V30 24 C -2.50609 0.50909 0 0
M  V30 25 C -4.94374 -0.898912 0 0
M  V30 26 C -5.68735 -1.40804 0 0
M  V30 27 C -6.49922 -1.87678 0 0
M  V30 28 O -7.31109 -1.40804 0 0
M  V30 29 C -7.31109 -0.47058 0 0
M  V30 30 O -8.12296 -0.0018475 0 0
M  V30 31 C -6.49922 -0.0018475 0 0
M  V30 32 C -5.68735 -0.47058 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 13
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 26
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 25
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 18
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 15
M  V30 18 1 12 14
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 22
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 18 24
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 23
M  V30 31 1 26 32
M  V30 32 2 26 27
M  V30 33 1 27 28
M  V30 34 1 28 29
M  V30 35 2 29 30
M  V30 36 1 29 31
M  V30 37 2 31 32
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
安息香	Benzoin	Benzoinum
蟾蜍	Toad	Bufo bufo gargarizans, Bufo melanostictus
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