CAS号:303-45-7-棉酚 - Gossypol-科华智慧

1. 主信息

英文名:	Gossypol
中文名:	棉酚
CAS编号:	303-45-7
化学分子式：	C₃₀H₃₀O₈
化学分子量：	518.6 g/mol
SMILES：	CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
来源：	-
结构类型：	鞣质
其它名称或标识：	Dipotassium Salt, Gossypol Gossypol Gossypol Dipotassium Salt Gossypol Sodium Salt Gossypol, (+)-Isomer

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≥97%	240	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥97%	800	点击购买	2-8℃	现货	-
科华智慧	250mg	HPLC≥97%	1840	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 68 71 0 0 0 0 0 0 0999 V2000 0.9035 -1.5663 1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.5663 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 0.0530 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 -0.0531 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 -1.7876 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 1.7876 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -3.4313 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 3.4312 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.0940 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -0.0941 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.4635 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -0.4636 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -0.4888 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.4888 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 0.6362 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -0.6362 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 1.0306 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.0306 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 1.6313 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -1.6312 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -0.6614 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 0.6614 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 1.2152 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -1.2151 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -1.2404 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.2404 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 -0.1192 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 0.1192 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -1.0558 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 1.0557 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 1.8600 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 -1.8599 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 0.9600 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2972 2.7299 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5267 -0.9599 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 -2.7300 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -2.2490 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.2489 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 2.1764 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 -2.1763 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 1.9604 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 -1.9604 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 0.5509 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 1.6905 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 0.1481 -2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 3.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 3.5205 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 2.3775 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 -1.6904 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 -0.5510 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -0.1480 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -3.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1883 -2.3775 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -3.5206 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 2.4792 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 2.5450 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 1.2310 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -2.4794 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 -2.5448 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -1.2309 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.5760 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 1.5761 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -1.8797 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 1.8801 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 -0.5554 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4889 0.7625 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -2.4184 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 1.2945 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 61 1 0 0 0 0 2 22 1 0 0 0 0 2 62 1 0 0 0 0 3 27 1 0 0 0 0 3 65 1 0 0 0 0 4 28 1 0 0 0 0 4 66 1 0 0 0 0 5 29 1 0 0 0 0 5 67 1 0 0 0 0 6 30 1 0 0 0 0 6 68 1 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 2 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 39 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 37 1 0 0 0 0 26 30 2 0 0 0 0 26 38 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 36 54 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

4.2 InChl

InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

4.3 InChlKey

QBKSWRVVCFFDOT-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 -1.5 0 0
M  V30 2 C -4.33013 -0.5 0 0
M  V30 3 C -5.19615 -5.71765e-15 0 0
M  V30 4 C -5.19615 1 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -4.33013 2.5 0 0
M  V30 7 C -5.19615 3 0 0
M  V30 8 C -6.06218 2.5 0 0
M  V30 9 C -6.06218 1.5 0 0
M  V30 10 C -6.9282 1 0 0
M  V30 11 C -7.79423 1.5 0 0
M  V30 12 C -6.9282 -4.44089e-15 0 0
M  V30 13 O -6.9282 3 0 0
M  V30 14 O -5.19615 4 0 0
M  V30 15 C -3.4641 3 0 0
M  V30 16 O -2.59808 2.5 0 0
M  V30 17 C -3.4641 1 0 0
M  V30 18 C -3.4641 -5.10703e-15 0 0
M  V30 19 C -2.59808 -0.5 0 0
M  V30 20 C -1.73205 -2.83107e-15 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -1.73205 -2 0 0
M  V30 24 C -2.59808 -1.5 0 0
M  V30 25 C -3.4641 -2 0 0
M  V30 26 C 2.47224e-15 -2 0 0
M  V30 27 C 0.866025 -1.5 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 C 0 0 0 0
M  V30 30 C 9.61481e-17 1 0 0
M  V30 31 O 0.866025 1.5 0 0
M  V30 32 O 1.73205 2.83107e-15 0 0
M  V30 33 O 1.73205 -2 0 0
M  V30 34 C 4.15245e-15 -3 0 0
M  V30 35 C -0.866025 -3.5 0 0
M  V30 36 C 0.866025 -3.5 0 0
M  V30 37 O -1.73205 1 0 0
M  V30 38 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 18
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 17
M  V30 9 2 6 7
M  V30 10 1 6 15
M  V30 11 1 7 8
M  V30 12 1 7 14
M  V30 13 2 8 9
M  V30 14 1 8 13
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 12
M  V30 18 2 15 16
M  V30 19 2 17 18
M  V30 20 1 17 38
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 1 20 37
M  V30 26 1 21 29
M  V30 27 2 21 22
M  V30 28 1 22 23
M  V30 29 1 22 26
M  V30 30 2 23 24
M  V30 31 1 24 25
M  V30 32 2 26 27
M  V30 33 1 26 34
M  V30 34 1 27 28
M  V30 35 1 27 33
M  V30 36 2 28 29
M  V30 37 1 28 32
M  V30 38 1 29 30
M  V30 39 2 30 31
M  V30 40 1 34 35
M  V30 41 1 34 36
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
棣棠花	Japanese Kerria Flower	Kerria japonica
海岛棉	Barbados Cotton	Gossypium barbadense]
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
陆地棉	Upland Cotton	Gossypium hirsutum [Syn. Gossypium mexicanum]
棉花	Levant Cotton Equivalent plant: Gossypium hirsutum	Gossypium herbaceum
棉花根	Levant Cotton Root	Gossypium herbaceum
棉花壳	Pericarpium Gossypii herbacei	-
棉花子	Semen gossypii	-
棉籽油	Levant Cotton Oil	Gossypium herbaceum
磨盘草	Indian Abutilon	Abutilon indicum

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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