CAS号:141360-90-9-猪苓酮C - Ergost-7-en-6-one, 22,23-epoxy-2,3,14,20-tetrahydroxy-, (2beta,3beta,5beta,22R,23S)--科华智慧

1. 主信息

英文名:	Ergost-7-en-6-one, 22,23-epoxy-2,3,14,20-tetrahydroxy-, (2beta,3beta,5beta,22R,23S)-
中文名:	猪苓酮C
CAS编号:	141360-90-9
化学分子式：	C₂₈H₄₄O₆
化学分子量：	476.6 g/mol
SMILES：	CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O
来源：	-
结构类型：	甾体类
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%	2240	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 78 82 0 1 0 0 0 0 0999 V2000 -0.0375 0.8667 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -0.7327 -1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -2.5754 -1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 3.0071 -1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 -2.1075 2.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 1.4997 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -0.8305 -0.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1572 -0.5230 0.8403 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0598 -0.6032 -0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2753 0.0804 -0.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1021 0.1518 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 -0.2936 -0.7404 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6531 -0.7003 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.3234 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -1.1558 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1176 -1.2093 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 0.0263 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5296 -0.8955 -0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5484 -0.4176 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3794 -2.2901 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 0.4231 -0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4992 0.7819 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 -1.4051 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 0.9289 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -1.6455 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.5670 -2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -1.3892 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 2.1195 -0.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4518 1.9479 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2756 0.8822 0.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8263 1.9078 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 1.4919 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 3.2015 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 1.3480 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 0.4784 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 1.1277 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -0.0114 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 1.1863 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -2.3789 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -0.9245 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -0.5729 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -2.2013 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.8323 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -0.9054 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -1.4828 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -0.8470 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -2.4559 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -2.5369 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -3.0376 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7184 1.2262 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 0.4065 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.9509 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -1.9412 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 0.7591 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 1.3364 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -2.4362 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -1.9900 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.5575 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -0.7921 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 0.5205 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -1.0263 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 1.0182 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 2.5967 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 2.9151 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 0.0105 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -2.9123 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 2.1294 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2304 1.8921 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9617 0.7191 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1651 2.2829 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 3.1107 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 1.4097 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 3.0594 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 3.9091 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1344 3.6995 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 1.2871 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 2.0034 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 0.3541 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 62 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 66 1 0 0 0 0 4 28 1 0 0 0 0 4 71 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 25 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 30 1 0 0 0 0 21 50 1 0 0 0 0 22 28 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 29 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 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

4.2 InChl

InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15-,16+,18+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m1/s1

4.3 InChlKey

XOSHHFGXQBEREG-TUUJZBRNSA-N

4.4 Canonical SMILES

CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O

4.5 lsomeric SMILES

C[C@@H]([C@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.24028 1.11002 0 0
M  V30 2 C 8.72887 1.95627 0 0
M  V30 3 C 9.70604 1.95627 0 0
M  V30 4 C 8.24028 2.80253 0 0
M  V30 5 C 8.72887 3.64879 0 0
M  V30 6 C 7.26311 2.80253 0 0
M  V30 7 C 6.41685 2.31395 0 0
M  V30 8 O 6.41685 3.29112 0 0
M  V30 9 C 5.92826 1.46769 0 0
M  V30 10 C 5.92826 0.490513 0 0
M  V30 11 C 5.082 1.95627 0 0
M  V30 12 C 5.08143 2.93345 0 0
M  V30 13 C 4.23482 3.42224 0 0
M  V30 14 C 3.38826 1.95595 0 0
M  V30 15 C 4.23486 1.46716 0 0
M  V30 16 C 4.23485 0.488958 0 0
M  V30 17 C 3.38771 -0.00015735 0 0
M  V30 18 C 2.5411 0.488632 0 0
M  V30 19 C 2.54112 1.46683 0 0
M  V30 20 C 1.694 1.95592 0 0
M  V30 21 C 0.846859 1.4668 0 0
M  V30 22 O -0.0191663 1.9668 0 0
M  V30 23 C 0.846842 0.488602 0 0
M  V30 24 C 1.69396 -0.000483586 0 0
M  V30 25 C 1.69424 -0.978171 0 0
M  V30 26 C 0.8474 -1.46677 0 0
M  V30 27 C 0.000279199 -0.977688 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O -0.865675 -1.47781 0 0
M  V30 30 O 0.847258 -2.46677 0 0
M  V30 31 C 2.55999 -0.500484 0 0
M  V30 32 C 5.10089 0.967159 0 0
M  V30 33 O 2.52223 2.45595 0 0
M  V30 34 O 6.77452 0.9791 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 8
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 9 10
M  V30 11 1 9 11
M  V30 12 1 9 34
M  V30 13 1 11 15
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 14 33
M  V30 20 1 15 16
M  V30 21 1 15 32
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 18 24
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 2 21 22
M  V30 29 1 21 23
M  V30 30 1 23 28
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 31
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 30
M  V30 37 1 27 28
M  V30 38 1 27 29
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