CAS号:4449-51-8-环巴胺 - Cyclopamine-科华智慧

1. 主信息

英文名:	Cyclopamine
中文名:	环巴胺
CAS编号:	4449-51-8
化学分子式：	C₂₇H₄₁NO₂
化学分子量：	411.6 g/mol
SMILES：	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
来源：	-
结构类型：	-
其它名称或标识：	cyclopamine

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%	360	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 71 76 0 1 0 0 0 0 0999 V2000 2.8567 -0.0835 0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 1.0015 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 0.0264 -1.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -0.0692 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9210 -0.9892 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6092 -1.3985 -0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8382 0.6237 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2796 -0.7028 -0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1505 -0.0935 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 0.7961 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -1.9906 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -0.8124 -1.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7497 -2.0900 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 0.2519 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -2.1302 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 0.1503 -0.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7378 -0.4288 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -0.0823 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5652 1.2310 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -1.6465 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 1.7410 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -0.0398 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 1.6736 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 0.9873 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8239 0.5278 -0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0495 -2.2180 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 1.6234 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 0.9773 1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6821 1.0442 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 2.1196 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.7026 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -0.4255 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.1049 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.7084 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 1.0583 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 -2.9858 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 -1.3746 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -0.4617 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.5826 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.7400 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -2.6152 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -2.8970 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 1.1662 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -1.0686 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 0.4911 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 2.0847 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -2.3537 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 1.3760 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 2.5758 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 2.1661 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -0.8920 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2342 0.6949 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 2.5356 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 2.0274 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.8000 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 1.9697 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 -0.2640 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -2.8796 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -2.1831 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 -2.6782 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 2.1518 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 2.2585 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 1.5546 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 0.1555 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0322 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 2.0413 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 0.8952 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 2.0888 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 3.0939 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 2.0481 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0295 1.7165 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 2 71 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 3 64 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 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 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 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 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol

4.2 InChl

InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

4.3 InChlKey

QASFUMOKHFSJGL-LAFRSMQTSA-N

4.4 Canonical SMILES

CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1

4.5 lsomeric SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0 -1.74443 0 0
M  V30 2 C 0.503574 -0.872217 0 0
M  V30 3 C 1.51072 -0.872217 0 0
M  V30 4 C 2.0143 1.54198e-16 0 0
M  V30 5 C 1.51072 0.872217 0 0
M  V30 6 C 2.18464 1.62067 0 0
M  V30 7 C 3.10471 1.21103 0 0
M  V30 8 O 2.99944 0.209398 0 0
M  V30 9 C 3.1052 2.1716 0 0
M  V30 10 C 3.93678 2.6512 0 0
M  V30 11 C 4.76835 2.17075 0 0
M  V30 12 C 6.43151 2.1699 0 0
M  V30 13 C 7.26358 2.64951 0 0
M  V30 14 C 8.09466 2.16905 0 0
M  V30 15 C 8.09417 1.20848 0 0
M  V30 16 C 8.9253 0.728125 0 0
M  V30 17 C 8.92487 -0.231841 0 0
M  V30 18 C 8.0933 -0.711449 0 0
M  V30 19 C 7.26216 -0.231092 0 0
M  V30 20 C 7.26259 0.728873 0 0
M  V30 21 C 6.43101 1.20933 0 0
M  V30 22 C 5.59944 0.729723 0 0
M  V30 23 C 4.76786 1.21018 0 0
M  V30 24 C 3.93579 0.730572 0 0
M  V30 25 C 3.93528 -0.269428 0 0
M  V30 26 C 6.39634 0.229263 0 0
M  V30 27 O 9.79686 -0.735808 0 0
M  V30 28 C 1.97524 2.60581 0 0
M  V30 29 N 0.503574 0.872217 0 0
M  V30 30 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 29
M  V30 9 1 6 7
M  V30 10 1 6 28
M  V30 11 1 7 24
M  V30 12 1 7 8
M  V30 13 1 7 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 23
M  V30 17 1 11 12
M  V30 18 1 12 21
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 17 27
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 26
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 2 23 24
M  V30 34 1 24 25
M  V30 35 1 29 30
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
白藜芦醇	White Falsehellebore	Veratrum album
川贝母	Bulb of Tendrilleaf Fritillary	Bulbus Fritillariae Cirrhosae
玳玳花	Citrus Aurantium	-
杜仲	Eucommia bark	Cortex Eucommiae
加州藜芦	Californian Falsehellebore	Veratrum californicum
藜芦	Black Falsehellebore Equivalent plant: Veratrum gr	Veratrum nigrum
伊贝母	Sinkiang Fritillary Bulb	Buibus Fritillariae Pallidiflorae
云南红豆杉	Yunnan Yew	Taxus yunnanensis

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCC3	17q21.33	23847194
ABCG2	4q22.1	21625222
ACTA2	10q23.31	22302193
ALPP	2q37.1	24591126
ANGPT1	8q23.1	28052321
BCL2	18q21.33	23847194
BCL2	18q21.33	26201092
Bglap2	3 F1\|3 38.81 cM	24591126
BMPR2	2q33.1-q33.2	30865837
CTNNB1	3p22.1	24712566

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	31461626
Adrenocortical carcinoma	disease	24712566
Asthma	disease	29867080
Bile Duct Neoplasms	group	23703673
Bile Duct Neoplasms	group	23493353
Bile Duct Neoplasms	group	23172661
Bile Duct Neoplasms	group	22038837
Bile Duct Neoplasms	group	21953056
Cholangiocarcinoma	disease	23703673
Cholangiocarcinoma	disease	23493353

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