CAS号:1108-68-5-华蟾毒它灵 - Cinobufotalin-科华智慧

1. 主信息

英文名:	Cinobufotalin
中文名:	华蟾毒它灵
CAS编号:	1108-68-5
化学分子式：	C₂₆H₃₄O₇
化学分子量：	458.5 g/mol
SMILES：	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)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：	cinobufotalin

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%	1600	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 67 72 0 1 0 0 0 0 0999 V2000 0.8733 0.2802 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -2.1818 0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 1.0882 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 -1.2374 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 0.9649 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -2.7632 -1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 2.0958 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.3086 0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7410 0.5909 -0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3737 0.8184 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5558 -0.9782 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2789 0.3353 -0.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0124 -0.3467 -0.9048 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5584 -1.5431 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7749 0.8359 -0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2006 0.1374 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 0.6957 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 0.4530 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.4335 0.9600 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0890 2.0799 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.9182 2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.2171 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 0.3065 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -1.0955 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 2.3751 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -1.2934 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 -1.6839 -0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1598 0.9171 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 0.3561 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -2.7569 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 1.5104 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -3.3905 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 1.5524 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 1.9131 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -1.6872 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -0.7619 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -0.7239 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -2.2901 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.9574 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 0.4314 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 1.7799 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 0.2820 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 0.9068 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -0.6277 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 2.2664 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 2.7058 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 2.4540 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 0.5826 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 2.0141 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 0.4431 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 0.6932 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -1.2956 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -1.6356 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 2.6670 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 2.7439 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 2.9228 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 -1.6201 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 -1.8099 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 -2.7756 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 0.7486 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 0.8910 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -0.0489 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2863 -1.6422 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 1.9721 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -4.1653 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -2.6287 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 -3.8541 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 19 1 0 0 0 0 3 60 1 0 0 0 0 4 27 1 0 0 0 0 4 63 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 30 2 0 0 0 0 7 33 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 16 17 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 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 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,11R,14S,16S)-14,16-dihydroxy-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/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1

4.3 InChlKey

KBKUJJFDSHBPPA-ZNCGZLKOSA-N

4.4 Canonical SMILES

CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)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@]5([C@@]3(CC[C@@H](C5)O)C)O)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 33 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.02105 -4.86936 0 0
M  V30 2 C -5.39426 -4.17281 0 0
M  V30 3 O -4.47764 -4.36737 0 0
M  V30 4 O -5.68408 -3.28172 0 0
M  V30 5 C -4.87272 -2.81296 0 0
M  V30 6 C -4.87327 -1.87593 0 0
M  V30 7 C -4.06093 -1.4069 0 0
M  V30 8 C -4.06091 -0.468875 0 0
M  V30 9 C -3.24857 0.000150887 0 0
M  V30 10 C -2.43673 -0.468562 0 0
M  V30 11 C -2.43675 -1.40659 0 0
M  V30 12 C -3.24909 -1.87561 0 0
M  V30 13 C -4.06088 -3.28168 0 0
M  V30 14 O -2.4373 -3.28168 0 0
M  V30 15 C -1.62442 -1.87558 0 0
M  V30 16 C -0.812076 -1.40656 0 0
M  V30 17 C -0.81206 -0.468534 0 0
M  V30 18 C -1.62439 0.000463724 0 0
M  V30 19 C -1.62466 0.937995 0 0
M  V30 20 C -0.812595 1.40653 0 0
M  V30 21 C -0.000267731 0.937531 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O 0.880225 1.44605 0 0
M  V30 24 C -2.50495 0.508858 0 0
M  V30 25 O 0.0685058 -0.976929 0 0
M  V30 26 C -4.94149 -0.898504 0 0
M  V30 27 C -5.68477 -1.40741 0 0
M  V30 28 C -6.49627 -1.87593 0 0
M  V30 29 O -7.30777 -1.40741 0 0
M  V30 30 C -7.30777 -0.470366 0 0
M  V30 31 O -8.11927 -0.00184666 0 0
M  V30 32 C -6.49627 -0.00184666 0 0
M  V30 33 C -5.68477 -0.470366 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 27
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 26
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 17 25
M  V30 26 1 18 19
M  V30 27 1 18 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 23
M  V30 32 1 27 33
M  V30 33 2 27 28
M  V30 34 1 28 29
M  V30 35 1 29 30
M  V30 36 2 30 31
M  V30 37 1 30 32
M  V30 38 2 32 33
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