CAS号:19536-25-5-2-乙酰基-b-蜕皮甾酮 - 2-O-Acetyl-20-hydroxyecdysone-科华智慧

1. 主信息

英文名:	2-O-Acetyl-20-hydroxyecdysone
中文名:	2-乙酰基-b-蜕皮甾酮
CAS编号:	19536-25-5
化学分子式：	C₂₉H₄₆O₈
化学分子量：	522.7 g/mol
SMILES：	CC(=O)OC1CC2(C3CCC4(C(CCC4(C3=CC(=O)C2CC1O)O)C(C)(C(CCC(C)(C)O)O)O)C)C
来源：	-
结构类型：	-
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	20mg	HPLC≥98%	1600	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 83 86 0 1 0 0 0 0 0999 V2000 -0.3849 -0.2658 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -1.7752 -2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.6137 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5138 0.2458 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -3.7551 1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 -0.6499 -1.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4707 1.5728 1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 3.7648 -0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -0.8144 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2393 -1.2911 0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3890 -0.7250 -0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9956 -0.2731 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5010 -0.5811 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2918 0.5381 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -1.4886 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -2.4349 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 0.4173 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -1.9665 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -1.4406 0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4274 -0.6375 -1.4236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7380 -1.8289 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.7263 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -2.6037 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -0.6744 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -1.3614 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -2.6934 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 1.4846 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1934 0.5997 1.6638 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8799 -0.6438 -0.8726 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1753 0.6178 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 0.5504 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 0.5190 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 1.7309 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 3.5190 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2704 1.7564 2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 3.0592 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 4.1885 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 0.1628 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 0.4573 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 0.9293 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 1.3014 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 -3.3732 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -2.6236 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 1.4266 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.1145 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -1.6970 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -2.7975 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -1.7847 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -1.4156 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -2.7835 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -2.0974 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 0.4839 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 1.3632 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -3.4479 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -0.4223 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9043 -1.3311 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 -0.7252 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -2.2246 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -1.7340 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 1.8543 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.6137 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 1.1592 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -1.5731 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4539 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 1.4994 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 0.8685 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 -2.5414 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 0.5485 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 1.4788 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 -0.3059 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.4092 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 -0.4070 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 0.4644 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6625 2.5145 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 1.9823 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 0.7993 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 3.8774 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 3.3132 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4773 3.0331 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 4.9105 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6799 4.7218 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 3.4433 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9968 1.5696 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 61 1 0 0 0 0 2 20 1 0 0 0 0 2 67 1 0 0 0 0 3 27 1 0 0 0 0 3 34 1 0 0 0 0 4 28 1 0 0 0 0 4 70 1 0 0 0 0 5 26 2 0 0 0 0 6 29 1 0 0 0 0 6 71 1 0 0 0 0 7 33 1 0 0 0 0 7 83 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 64 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 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-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-2-yl] acetate

4.2 InChl

InChI=1S/C29H46O8/c1-16(30)37-22-15-26(4)17-7-11-27(5)23(28(6,35)24(33)9-10-25(2,3)34)8-12-29(27,36)18(17)13-20(31)19(26)14-21(22)32/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

4.3 InChlKey

TXLUXHSVMYTTCI-FORVDKSSSA-N

4.4 Canonical SMILES

CC(=O)OC1CC2(C3CCC4(C(CCC4(C3=CC(=O)C2CC1O)O)C(C)(C(CCC(C)(C)O)O)O)C)C

4.5 lsomeric SMILES

CC(=O)O[C@H]1C[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4(C3=CC(=O)[C@@H]2C[C@H]1O)O)[C@](C)([C@@H](CCC(C)(C)O)O)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.19956 -3.12715 0 0
M  V30 2 C -0.54472 -2.39967 0 0
M  V30 3 O 0.412724 -2.60303 0 0
M  V30 4 O -0.84732 -1.46881 0 0
M  V30 5 C 0.000279656 -0.979288 0 0
M  V30 6 C 0.847949 -1.46869 0 0
M  V30 7 C 1.69534 -0.978804 0 0
M  V30 8 C 2.5436 -1.46821 0 0
M  V30 9 C 2.54388 -2.4469 0 0
M  V30 10 C 3.39214 -2.9363 0 0
M  V30 11 C 4.24013 -2.44642 0 0
M  V30 12 C 5.08839 -2.93582 0 0
M  V30 13 C 5.93518 -2.44593 0 0
M  V30 14 C 5.93491 -1.46724 0 0
M  V30 15 C 4.23985 -1.46772 0 0
M  V30 16 C 3.39158 -0.97832 0 0
M  V30 17 C 3.3913 0.000968456 0 0
M  V30 18 C 2.54304 0.49037 0 0
M  V30 19 O 2.54275 1.49922 0 0
M  V30 20 C 1.69506 0.000484058 0 0
M  V30 21 C 0.84739 0.489886 0 0
M  V30 22 C -0 -0 0 0
M  V30 23 O -0.873901 0.504048 0 0
M  V30 24 O 4.23956 -0.458877 0 0
M  V30 25 C 5.08867 -3.91411 0 0
M  V30 26 C 5.08895 -4.8924 0 0
M  V30 27 C 6.06696 -3.91383 0 0
M  V30 28 C 6.55635 -4.76091 0 0
M  V30 29 C 7.53464 -4.76063 0 0
M  V30 30 C 8.02402 -5.60772 0 0
M  V30 31 C 8.87139 -6.09662 0 0
M  V30 32 C 8.87111 -5.11833 0 0
M  V30 33 O 7.53512 -6.45508 0 0
M  V30 34 O 6.55586 -3.06646 0 0
M  V30 35 O 4.24158 -4.4035 0 0
M  V30 36 C 4.24041 -3.44642 0 0
M  V30 37 C 1.69562 -1.9788 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 22
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 20
M  V30 9 1 7 8
M  V30 10 1 7 37
M  V30 11 1 8 16
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 15
M  V30 16 1 11 12
M  V30 17 1 11 36
M  V30 18 1 12 13
M  V30 19 1 12 25
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 15 24
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 18 20
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 25 26
M  V30 32 1 25 27
M  V30 33 1 25 35
M  V30 34 1 27 28
M  V30 35 1 27 34
M  V30 36 1 28 29
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 30 32
M  V30 40 1 30 33
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