CAS号:17086-76-9-杯苋甾酮 - Cyasterone-科华智慧

1. 主信息

英文名:	Cyasterone
中文名:	杯苋甾酮
CAS编号:	17086-76-9
化学分子式：	C₂₉H₄₄O₈
化学分子量：	520.7 g/mol
SMILES：	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O
来源：	茶川牛膝筋骨草
结构类型：	其他甾体化合物
其它名称或标识：	cyasterone

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%	512	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 81 85 0 1 0 0 0 0 0999 V2000 0.6438 0.6705 1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -2.0609 -2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -0.9826 -2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 3.2921 -0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -2.5896 1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 1.3600 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 1.7529 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 -0.1439 2.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -0.5849 -0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8573 -0.6067 0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2834 -0.4293 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0761 0.2318 -0.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6024 -0.1077 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7923 0.6065 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -0.7809 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -1.6012 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -1.3428 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 0.4975 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -0.7309 -1.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2536 -0.5556 0.7362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4553 -1.8984 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 1.1214 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -1.6867 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 0.5854 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 -1.2539 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -1.6987 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 2.2535 -0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7648 -0.6524 -1.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1818 1.7661 1.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0459 0.2193 -2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 0.7306 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 0.7771 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9660 -0.2376 1.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0024 2.0843 0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1633 0.4139 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -1.6147 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 3.1967 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 0.6056 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 1.1769 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 1.5560 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.6784 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -1.4488 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 -2.6410 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -2.3041 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 -0.8492 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -0.2891 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.4286 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 -0.9506 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -2.1512 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -2.7749 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.8123 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 1.5138 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 0.8058 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -2.3867 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 0.9268 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 0.1990 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -1.6112 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -2.1143 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -0.9209 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 -1.4213 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 2.6968 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 0.6100 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 2.5889 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.2536 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 0.2340 -3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -0.1248 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 1.4955 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 1.0007 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 -2.2568 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 0.6274 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 -0.1951 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 3.5943 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9132 1.0659 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -0.3032 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 2.4320 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 -2.1159 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7046 -1.5752 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -2.2896 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1680 2.9032 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6846 4.0850 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 3.4724 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 62 1 0 0 0 0 2 19 1 0 0 0 0 2 69 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 27 1 0 0 0 0 4 72 1 0 0 0 0 5 26 2 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 35 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 17 1 0 0 0 0 11 19 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 18 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 18 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 17 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 28 1 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 48 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 29 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 29 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 60 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 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 74 1 0 0 0 0 34 37 1 0 0 0 0 34 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

4.3 InChlKey

NEFYSBQJYCICOG-YSEUJXISSA-N

4.4 Canonical SMILES

CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.13564 -3.36055 0 0
M  V30 2 C 7.13536 -2.4043 0 0
M  V30 3 C 6.36158 -1.84245 0 0
M  V30 4 C 6.65682 -0.932912 0 0
M  V30 5 O 7.61307 -0.932639 0 0
M  V30 6 C 7.90883 -1.84201 0 0
M  V30 7 O 8.81837 -2.13725 0 0
M  V30 8 C 6.09452 -0.159447 0 0
M  V30 9 C 5.45221 -2.13821 0 0
M  V30 10 C 5.05511 -4.00904 0 0
M  V30 11 C 4.14574 -4.30479 0 0
M  V30 12 C 3.50609 -5.01561 0 0
M  V30 13 C 4.14547 -3.34854 0 0
M  V30 14 C 4.97319 -2.86969 0 0
M  V30 15 C 4.97292 -1.91304 0 0
M  V30 16 C 3.31604 -1.91351 0 0
M  V30 17 C 3.31632 -2.87016 0 0
M  V30 18 C 2.48743 -3.34901 0 0
M  V30 19 C 1.65828 -2.87064 0 0
M  V30 20 C 1.658 -1.91399 0 0
M  V30 21 C 2.48689 -1.43513 0 0
M  V30 22 C 2.48661 -0.477905 0 0
M  V30 23 C 1.65746 0.000473321 0 0
M  V30 24 O 1.65718 0.97715 0 0
M  V30 25 C 0.828576 -0.478378 0 0
M  V30 26 C 0.828849 -1.43561 0 0
M  V30 27 C 0.000546713 -1.91446 0 0
M  V30 28 C -0.828029 -1.43608 0 0
M  V30 29 C -0.828302 -0.478851 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O -1.67434 0.00912452 0 0
M  V30 32 O -1.67379 -1.92454 0 0
M  V30 33 C 0.829128 -2.41228 0 0
M  V30 34 C 3.31659 -3.84684 0 0
M  V30 35 O 3.31576 -0.936836 0 0
M  V30 36 O 4.4415 -5.21416 0 0
M  V30 37 O 5.76593 -4.64869 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 9
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 10 37
M  V30 13 1 11 12
M  V30 14 1 11 13
M  V30 15 1 11 36
M  V30 16 1 13 17
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 1 16 17
M  V30 22 1 16 35
M  V30 23 1 17 18
M  V30 24 1 17 34
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 26
M  V30 28 1 20 21
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 23 25
M  V30 33 1 25 30
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 33
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 28 32
M  V30 40 1 29 30
M  V30 41 1 29 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
白毛夏枯草	all - grass of Decumbent Bugle	Herha Ajugae Ciliatae
川牛膝	root of Medicil cyathula	Radix Cyathulae

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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