CAS号:751-03-1-黄柏酮 - Obacunone-科华智慧

1. 主信息

英文名:	Obacunone
中文名:	黄柏酮
CAS编号:	751-03-1
化学分子式：	C₂₆H₃₀O₇
化学分子量：	454.5 g/mol
SMILES：	CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
来源：	黄连白鲜莲川黄檗柚
结构类型：	三萜类
其它名称或标识：	obacunone

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%	150	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 63 68 0 1 0 0 0 0 0999 V2000 -2.0062 -1.9315 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -1.2014 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -2.2775 1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 0.8795 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -3.3980 1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 2.6454 1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.4167 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -1.1565 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2581 -1.1530 -0.6325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0149 0.1527 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8025 0.3246 -0.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0396 -2.4382 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3840 0.5331 -0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5357 1.2589 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 1.1354 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -0.0669 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0909 -0.3827 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0085 -1.7964 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -1.9688 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.8085 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 0.5170 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -2.3970 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 -0.4070 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.3185 -2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 2.0242 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 1.1484 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.7754 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 -1.4027 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 2.6150 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 2.1278 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 1.4987 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 1.9440 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 3.0218 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 0.7499 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -3.3364 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 2.2413 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 1.2837 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 0.6611 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 2.1464 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.3361 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 0.0904 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -1.5235 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -2.0984 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -2.9928 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.3051 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -2.4396 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 1.5475 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -0.1379 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 0.4103 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 0.7583 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -0.7322 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7920 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 2.7319 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.1374 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 -1.8162 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -0.6262 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -1.1978 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -1.3179 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -2.4418 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.6895 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 2.1848 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 1.0698 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 3.9283 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 33 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 22 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 26 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

4.2 InChl

InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

4.3 InChlKey

MAYJEFRPIKEYBL-OASIGRBWSA-N

4.4 Canonical SMILES

CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.80997 -1.50982 0 0
M  V30 2 C 6.86004 -1.72664 0 0
M  V30 3 C 5.95304 -1.37067 0 0
M  V30 4 C 5.95304 -0.396307 0 0
M  V30 5 C 5.10922 0.090872 0 0
M  V30 6 O 5.10922 1.06523 0 0
M  V30 7 C 4.2654 -0.396307 0 0
M  V30 8 C 4.2654 -1.37067 0 0
M  V30 9 C 5.10922 -1.85785 0 0
M  V30 10 C 4.964 -2.82132 0 0
M  V30 11 C 5.62673 -3.53558 0 0
M  V30 12 C 6.59837 -3.46276 0 0
M  V30 13 O 7.08555 -4.30658 0 0
M  V30 14 O 7.14724 -2.65771 0 0
M  V30 15 C 6.08085 -1.93066 0 0
M  V30 16 C 3.42158 -1.85785 0 0
M  V30 17 C 2.57776 -1.37067 0 0
M  V30 18 C 2.57776 -0.396307 0 0
M  V30 19 C 3.42158 0.090872 0 0
M  V30 20 C 3.42158 1.06523 0 0
M  V30 21 O 4.2654 0.578051 0 0
M  V30 22 C 2.57776 1.55241 0 0
M  V30 23 O 2.57776 2.52677 0 0
M  V30 24 O 1.73394 1.06523 0 0
M  V30 25 C 1.73394 0.090872 0 0
M  V30 26 C 0.890121 -0.396307 0 0
M  V30 27 C 0.788273 -1.36533 0 0
M  V30 28 O -0.164794 -1.56791 0 0
M  V30 29 C -0.651973 -0.72409 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C 1.73394 -0.883487 0 0
M  V30 32 C 4.2654 1.55241 0 0
M  V30 33 C 7.14724 -0.795569 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 2 33
M  V30 5 1 3 9
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 1 7 19
M  V30 11 1 7 8
M  V30 12 1 7 32
M  V30 13 1 8 9
M  V30 14 1 8 16
M  V30 15 1 9 10
M  V30 16 1 9 15
M  V30 17 2 10 11
M  V30 18 1 11 12
M  V30 19 2 12 13
M  V30 20 1 12 14
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 25
M  V30 24 1 18 19
M  V30 25 1 18 31
M  V30 26 1 19 21
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 22
M  V30 30 2 22 23
M  V30 31 1 22 24
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 26 30
M  V30 35 2 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 2 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
白鲜皮	Dictamni Cortex	-
陈皮	Dried Tangerine Peel	Pericarpium Citri Reticulatae
关黄柏	Phellodendri Amurensis Cortex	-
贯叶金丝桃	Herbahypericiperforati	-
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
黄柏	Phellodendron bark	Cortex Phellodendri
黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
橘红	Citri Exocarpium Rubrum	-
吴茱萸	Medicil Evodia Fruit	Fructus Evodiae
香橼	Citri Fructus	-

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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