CAS号:474-67-9-菜籽甾醇 - Brassicasterol-科华智慧

1. 主信息

英文名:	Brassicasterol
中文名:	菜籽甾醇
CAS编号:	474-67-9
化学分子式：	C₂₈H₄₆O
化学分子量：	398.7 g/mol
SMILES：	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
来源：	-
结构类型：	-
其它名称或标识：	24 beta-methylcholesta-5,22-dien-3 beta-ol brassicasterol epibrassicasterol ergosta-5,22-dien-3 beta-ol trans-22-dehydrocampestrol

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	5mg	HPLC≥97%	1920	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 75 78 0 1 0 0 0 0 0999 V2000 8.2812 0.0838 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 0.3717 -0.2634 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3529 -0.8765 0.1985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8112 -0.8892 -0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5365 0.3849 0.2521 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8180 0.0242 0.3166 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2484 1.5962 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 0.4381 -0.2391 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5563 -2.0368 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 1.6872 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -1.4822 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -2.1505 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.5423 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -0.9330 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 0.8601 -0.1781 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8006 1.4803 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -2.0654 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 0.8518 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -0.9765 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 1.4531 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8787 0.0585 0.7211 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7801 2.3399 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 0.3725 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 -0.0991 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -0.6006 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8233 0.2305 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 -2.0918 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6853 1.7185 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1382 -0.2918 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 -0.8741 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.9036 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.2845 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 0.1181 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 1.5467 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 2.5364 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -2.9215 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.3302 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 1.9623 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.5180 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -1.6603 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -1.9969 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -3.0125 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -2.3565 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 1.4802 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 0.5678 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 -0.2686 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.7737 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 1.3037 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 2.4948 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -3.0044 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.8856 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 0.7964 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 0.2078 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -1.9699 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -0.8106 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 1.7971 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 2.1669 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 -0.2097 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 2.4896 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 2.8854 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 2.8258 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 0.4109 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -0.1383 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 -0.8096 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 -0.5109 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 0.1482 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5494 -2.5529 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -2.6374 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9382 -2.2499 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5732 2.2758 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5638 1.8650 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 2.1703 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0943 -0.3169 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9787 0.3485 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3687 -1.2991 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

4.2 InChl

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

4.3 InChlKey

OILXMJHPFNGGTO-ZAUYPBDWSA-N

4.4 Canonical SMILES

CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

4.5 lsomeric SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.849126 -3.4147 0 0
M  V30 2 C 0.849404 -4.38957 0 0
M  V30 3 C 0.00527933 -4.87725 0 0
M  V30 4 C 1.69381 -4.87677 0 0
M  V30 5 C 1.69409 -5.85164 0 0
M  V30 6 C 2.53793 -4.38909 0 0
M  V30 7 C 3.38234 -4.87629 0 0
M  V30 8 C 4.22646 -4.38861 0 0
M  V30 9 C 5.07086 -4.8758 0 0
M  V30 10 C 4.22618 -3.41374 0 0
M  V30 11 C 5.07002 -2.92556 0 0
M  V30 12 C 5.06974 -1.95029 0 0
M  V30 13 C 3.38061 -1.95077 0 0
M  V30 14 C 3.38088 -2.92604 0 0
M  V30 15 C 2.53586 -3.41422 0 0
M  V30 16 C 1.69056 -2.92653 0 0
M  V30 17 C 1.69029 -1.95125 0 0
M  V30 18 C 2.53531 -1.46308 0 0
M  V30 19 C 2.53503 -0.48721 0 0
M  V30 20 C 1.68973 0.000482536 0 0
M  V30 21 C 0.844708 -0.487692 0 0
M  V30 22 C 0.844986 -1.46356 0 0
M  V30 23 C 0.000557357 -1.95173 0 0
M  V30 24 C -0.84415 -1.46404 0 0
M  V30 25 C -0.844429 -0.488175 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 O -1.7106 0.011578 0 0
M  V30 28 C 0.845272 -2.46356 0 0
M  V30 29 C 3.38117 -3.92604 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 14
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 29
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 2 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 28
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 25 27
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
莱菔子	Radish Seed	Semen Raphani
松节	Knotty pine wood, Pine nodular branch	Lignum Pini Nodi
五毛菊	Oriental Blechnum Frond	Blechnum orientale
鱼腥草	all-grass of Heartleaf Houttuynia	Herba Houttuyniae
芸薹	Caulis et Folium Brassicae campestris	-
芸苔子	Bird Rape	Brassica campestris [Syn. Brassica campestris var.

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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