CAS号:17673-25-5-佛波醇 - Phorbol-科华智慧

1. 主信息

英文名:	Phorbol
中文名:	佛波醇
CAS编号:	17673-25-5
化学分子式：	C₂₀H₂₈O₆
化学分子量：	364.4 g/mol
SMILES：	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	4-alpha-phorbol 4alpha-phorbol beta-phorbol isophorbol phorbol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	960	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 54 57 0 1 0 0 0 0 0999 V2000 4.3109 -0.2592 1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -0.7173 2.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -2.3662 -0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.1445 -1.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -0.4524 -1.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 4.5316 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 0.9663 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1578 -0.2617 0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1800 0.7326 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 0.8622 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2547 -0.5360 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5384 -1.6173 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0176 -1.6247 -0.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6320 0.3462 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.6324 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -0.5336 0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0358 2.0781 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.0986 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5198 -3.0671 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 1.6012 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 2.4251 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.8081 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.7153 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 -1.9246 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 3.7405 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -2.9868 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 1.7091 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 0.9270 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -2.1427 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.4471 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -0.1616 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 1.2510 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.2737 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 1.1122 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 2.5202 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 1.9899 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 0.0425 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 2.7727 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 -0.3726 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -3.7828 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -3.3469 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -3.2125 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 0.0554 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -2.2020 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 1.7068 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 2.0691 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -2.5313 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.2748 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 4.3087 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 3.5839 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -3.7779 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -3.4432 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -2.5759 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 4.1920 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

4.2 InChl

InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

4.3 InChlKey

QGVLYPPODPLXMB-UBTYZVCOSA-N

4.4 Canonical SMILES

CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.83617 3.01664 0 0
M  V30 2 C 0.977723 2.50374 0 0
M  V30 3 C 0.104314 2.99073 0 0
M  V30 4 C -0.754134 2.47783 0 0
M  V30 5 C -0.739175 1.47794 0 0
M  V30 6 C -1.61258 1.96493 0 0
M  V30 7 C -2.48599 2.45192 0 0
M  V30 8 C -2.47103 1.45203 0 0
M  V30 9 C 0.134233 0.99095 0 0
M  V30 10 C 0.992682 1.50385 0 0
M  V30 11 C 1.92892 1.15247 0 0
M  V30 12 C 2.73793 1.74026 0 0
M  V30 13 C 3.54695 1.15247 0 0
M  V30 14 C 3.23793 0.201418 0 0
M  V30 15 O 3.82572 -0.607599 0 0
M  V30 16 C 2.23793 0.201418 0 0
M  V30 17 C 1.68704 -0.633156 0 0
M  V30 18 C 0.691063 -0.722795 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 C 0.339688 -1.65903 0 0
M  V30 21 O 0.974804 -2.43145 0 0
M  V30 22 O 1.46902 -0.43794 0 0
M  V30 23 C 4.49801 1.46149 0 0
M  V30 24 O 0.572325 0.59649 0 0
M  V30 25 O -0.769094 3.47771 0 0
M  V30 26 O 0.089355 3.99061 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 10
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 26
M  V30 6 1 4 6
M  V30 7 1 4 5
M  V30 8 1 4 25
M  V30 9 1 5 6
M  V30 10 1 5 9
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 9 19
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 24
M  V30 17 1 11 16
M  V30 18 1 11 12
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 1 13 23
M  V30 22 2 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 16 22
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 20
M  V30 29 1 20 21
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
巴豆	Croton Fruit	Fructus Crotonis
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
北美红杉	Redwood	Sequoia sempervirens
红剪秋罗	Red Campion	Lychnis dioica
巨杉	Giant Sequoia	Sequoia gigantea
洋葱	Common Onion	Allium cepa
云南石仙桃	Yunnan Pholidota	Pholidota yunnanensis

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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