CAS号:17008-69-4-伪异沙蟾毒精 - Pseudobufarenogin-科华智慧

1. 主信息

英文名:	Pseudobufarenogin
中文名:	伪异沙蟾毒精
CAS编号:	17008-69-4
化学分子式：	C₂₄H₃₂O₆
化学分子量：	416.5 g/mol
SMILES：	CC12CCC(CC1CCC3C2C(=O)C(C4(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：	-

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%	960	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 62 66 0 1 0 0 0 0 0999 V2000 -0.4111 -2.9132 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 1.8003 -1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 2.1969 0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3380 0.8857 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.5146 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4296 1.1713 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.6780 -0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2852 -1.2608 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2440 -0.5794 -0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6453 0.1094 0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0619 0.6168 -0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9818 -0.6009 -0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1596 -0.3786 0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2874 -2.3326 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -1.9826 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 0.7420 -0.9934 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7104 -1.7946 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 1.1187 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -1.6955 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.4522 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -0.2577 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -1.0553 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 1.5121 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 1.7800 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 0.5151 0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5894 0.0058 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 1.4040 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -0.8756 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 1.8004 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 0.8087 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -1.1915 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -0.0319 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -0.9353 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.3809 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -3.1492 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -2.7831 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -1.3260 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -3.0204 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 0.6331 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -1.5013 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -2.6071 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -2.5254 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -1.6095 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 0.9045 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 2.3892 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -1.1706 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 0.3301 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -0.2964 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.2547 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -1.9750 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4430 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 1.7998 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 0.9904 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 2.4705 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 2.3162 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -0.1098 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -2.8065 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 2.5723 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 2.1452 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -1.9512 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8487 0.0680 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 2.8500 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 57 1 0 0 0 0 2 16 1 0 0 0 0 2 58 1 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 61 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 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 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 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 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21+,22+,23+,24+/m1/s1

4.3 InChlKey

SOGONHOGEFLVPE-BHZHDSHXSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2C(=O)C(C4(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]2C(=O)[C@@H]([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 30 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.50026 -2.4539 0 0
M  V30 2 C -3.37469 -1.94905 0 0
M  V30 3 C -3.37441 -2.92288 0 0
M  V30 4 C -4.21791 -3.40956 0 0
M  V30 5 C -5.0617 -2.9224 0 0
M  V30 6 C -5.06198 -1.94857 0 0
M  V30 7 C -4.21847 -1.46189 0 0
M  V30 8 C -4.21845 -0.487543 0 0
M  V30 9 C -3.37465 -0.000354654 0 0
M  V30 10 C -2.53087 -0.487513 0 0
M  V30 11 C -2.53089 -1.46186 0 0
M  V30 12 C -1.68762 -1.94872 0 0
M  V30 13 O -1.68761 -2.95842 0 0
M  V30 14 C -0.843817 -1.46153 0 0
M  V30 15 C -0.8438 -0.487188 0 0
M  V30 16 C -1.68707 -0.00032495 0 0
M  V30 17 C -0.843845 1.46019 0 0
M  V30 18 C -0.000573346 0.973323 0 0
M  V30 19 C 0 0 0 0
M  V30 20 C 0.84307 -0.486406 0 0
M  V30 21 C 1.41494 0.301203 0 0
M  V30 22 O 2.38296 0.199756 0 0
M  V30 23 C 2.77912 -0.689299 0 0
M  V30 24 O 3.74714 -0.790745 0 0
M  V30 25 C 2.20725 -1.47691 0 0
M  V30 26 C 1.23923 -1.37546 0 0
M  V30 27 O -2.5531 0.499675 0 0
M  V30 28 C 0.0222255 -0.987188 0 0
M  V30 29 O 0.0222084 -1.96153 0 0
M  V30 30 O -5.92765 -3.42252 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 30
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 16
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 1 14 15
M  V30 19 1 14 29
M  V30 20 1 15 19
M  V30 21 1 15 16
M  V30 22 1 15 28
M  V30 23 1 16 17
M  V30 24 1 16 27
M  V30 25 1 17 18
M  V30 26 1 18 19
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

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型