CAS号:5289-74-7-蜕皮激素（β-蜕皮甾酮） - 20-Hydroxyecdysone-科华智慧

1. 主信息

英文名:	20-Hydroxyecdysone
中文名:	蜕皮激素（β-蜕皮甾酮）
CAS编号:	5289-74-7
化学分子式：	C₂₇H₄₄O₇
化学分子量：	480.6 g/mol
SMILES：	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
来源：	牛膝蛛丝毛蓝耳草抱石莲鹿草漏芦
结构类型：	其他甾体化合物
其它名称或标识：	20 Hydroxyecdysone 20-Hydroxyecdysone Beta Ecdysone Beta-Ecdysone Crustecdysone

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%	280	点击购买	-20℃	现货	-
科华智慧	50mg	HPLC≥98%	600	点击购买	-20℃	现货	-
科华智慧	200mg	HPLC≥98%	1280	点击购买	-20℃	现货	-
科华智慧	250mg	98%	192	点击购买	-20℃	现货	-
科华智慧	1g	98%	416	点击购买	-20℃	现货	-
科华智慧	5g	98%	1264	点击购买	-20℃	现货	-
科华智慧	25g	98%	3200	点击购买	-20℃	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 81 0 1 0 0 0 0 0999 V2000 0.0740 0.7619 1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -2.6146 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 3.2522 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -1.7014 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -2.1260 2.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 1.6781 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1614 1.7391 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -0.8485 -0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3110 -0.5972 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9080 -0.6962 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3997 0.1534 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9215 -0.1544 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0140 0.2127 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.7164 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -1.4842 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.3882 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 0.1499 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.3349 0.6087 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9746 -1.2277 -0.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 -2.2682 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 0.9943 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -1.4497 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 0.9715 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -1.4534 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.3835 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 2.2919 -0.7357 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4043 -1.1069 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5201 2.0653 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8848 -0.4949 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 0.3402 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2897 0.4036 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 1.8327 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 2.5281 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 2.6711 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.3735 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.1773 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 1.2208 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.0871 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -1.1460 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -2.5291 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -2.3917 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.7902 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.7412 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 1.0047 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -0.7186 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.4755 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -3.0713 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -2.3795 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 1.2021 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 0.6712 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -2.0493 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 1.3261 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 0.7672 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -1.3121 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -1.7622 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -2.2896 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 2.7248 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 0.8745 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.6884 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 3.0023 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -0.6292 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 0.5836 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -0.9208 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -3.1378 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 0.8005 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 0.9154 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 3.3893 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -2.6135 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 1.5515 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 -0.1675 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 -0.1064 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 2.7381 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 1.9244 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 3.4808 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 2.8984 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 2.1564 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 3.6215 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 1.3096 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 19 1 0 0 0 0 2 64 1 0 0 0 0 3 26 1 0 0 0 0 3 67 1 0 0 0 0 4 27 1 0 0 0 0 4 68 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 69 1 0 0 0 0 7 32 1 0 0 0 0 7 78 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 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 23 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 28 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 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 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-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

4.2 InChl

InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

4.3 InChlKey

NKDFYOWSKOHCCO-YPVLXUMRSA-N

4.4 Canonical SMILES

CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

4.5 lsomeric SMILES

C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.844863 -0.523524 0 0
M  V30 2 C -0.845152 0.487607 0 0
M  V30 3 C -1.69002 -0.000482621 0 0
M  V30 4 C -2.53518 0.487124 0 0
M  V30 5 C -2.53546 1.46223 0 0
M  V30 6 C -1.69058 1.95032 0 0
M  V30 7 C -1.69086 2.92602 0 0
M  V30 8 C -2.53601 3.41362 0 0
M  V30 9 O -2.5363 4.42475 0 0
M  V30 10 C -3.38089 2.92553 0 0
M  V30 11 C -3.38061 1.94984 0 0
M  V30 12 C -4.22489 1.46175 0 0
M  V30 13 C -5.06945 1.94935 0 0
M  V30 14 C -5.06973 2.92505 0 0
M  V30 15 C -4.22545 3.41314 0 0
M  V30 16 O -5.94561 3.43024 0 0
M  V30 17 O -5.94504 1.44366 0 0
M  V30 18 C -3.38032 0.938706 0 0
M  V30 19 C -0.84543 1.46271 0 0
M  V30 20 C 0.843412 1.46319 0 0
M  V30 21 C 0.84369 0.488089 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 C 0.000278346 -0.974702 0 0
M  V30 24 C 0.39698 -1.86502 0 0
M  V30 25 C -0.890043 -1.3714 0 0
M  V30 26 C -0.991651 -2.3408 0 0
M  V30 27 C -0.202936 -2.91349 0 0
M  V30 28 C -0.304544 -3.88288 0 0
M  V30 29 C -0.877234 -4.67159 0 0
M  V30 30 C -1.27394 -3.78127 0 0
M  V30 31 O 0.484171 -4.45557 0 0
M  V30 32 O -1.67876 -0.798713 0 0
M  V30 33 O 0.96967 -1.07631 0 0
M  V30 34 O -0.845716 2.46271 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 1 2 22
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 19
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 18
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 13 17
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 19 20
M  V30 24 1 19 34
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 23 24
M  V30 29 1 23 25
M  V30 30 1 23 33
M  V30 31 1 25 26
M  V30 32 1 25 32
M  V30 33 1 26 27
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 1 28 30
M  V30 37 1 28 31
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
管花肉苁蓉	Tubeshaped Flower Cistanche	Cistanche tubulosa
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
露水草	Common Cyanotis	Cyanotis vaga
没药	Myrrh	Resi myrrhae;Myrrha
蝇子草	Catch-fly	Silene fortunei

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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