CAS号:4236-48-0-- - Argentinogenin-科华智慧

1. 主信息

英文名:	Argentinogenin
中文名:	-
CAS编号:	4236-48-0
化学分子式：	C₂₄H₃₀O₆
化学分子量：	414.5 g/mol
SMILES：	CC12CCC(CC1CCC3C2=C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
来源：	蟾酥
结构类型：	-
其它名称或标识：	argentinogen

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 60 64 0 1 0 0 0 0 0999 V2000 1.4814 -1.5142 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 2.8125 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 3.0586 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 -1.4363 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -1.6468 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1842 -1.3716 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -0.5305 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7943 -0.7111 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2082 0.8602 0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2549 0.2255 0.7914 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7536 0.4724 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -1.2519 0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3694 0.9087 -0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6100 -0.6716 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -2.0579 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -2.3136 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 0.1939 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 1.1864 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 1.9441 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -1.4418 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 1.6901 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 1.1236 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.5271 2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 0.6059 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6093 -0.6320 -1.0359 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6605 0.2604 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 1.0834 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -1.0433 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8487 0.5567 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -0.8871 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.7884 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -1.4498 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.9395 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -0.3103 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.7102 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 -2.8812 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -2.0977 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -3.3098 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -2.3332 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.3789 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 0.9486 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 1.4166 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 2.1379 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -1.1044 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -2.5030 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 0.3616 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 2.0976 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 1.1466 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -0.1362 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 1.5572 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 0.4037 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0965 0.3755 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 1.3549 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -0.3377 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -2.3824 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 3.5698 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 2.1442 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -1.7985 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -2.1969 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6233 1.1693 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 55 1 0 0 0 0 2 21 1 0 0 0 0 2 56 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 59 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 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 21 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 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 18 24 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 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 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 60 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,10S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

4.2 InChl

InChI=1S/C24H30O6/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/h3,6,12,14-17,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,22+,23+,24+/m1/s1

4.3 InChlKey

UJNYXLCWBDUNMH-UQPKIQGCSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2=C(C(=O)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]3C2=C(C(=O)[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 C 0.843817 1.46153 0 0
M  V30 14 O -0.0306093 1.96638 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 -0.842923 0.486662 0 0
M  V30 21 C -1.41503 -0.300773 0 0
M  V30 22 O -2.38302 -0.199033 0 0
M  V30 23 C -2.77891 0.690142 0 0
M  V30 24 O -3.7469 0.791882 0 0
M  V30 25 C -2.2068 1.47758 0 0
M  V30 26 C -1.23881 1.37584 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 1.68761 2.94872 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 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 29
M  V30 18 2 13 14
M  V30 19 1 13 15
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

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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