CAS号:83-46-5-β-谷甾醇 - Beta-Sitosterol-科华智慧

1. 主信息

英文名:	Beta-Sitosterol
中文名:	β-谷甾醇
CAS编号:	83-46-5
化学分子式：	C₂₉H₅₀O
化学分子量：	414.7 g/mol
SMILES：	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
来源：	紫花前胡地黄半夏玄参槐
结构类型：	其他甾体化合物
其它名称或标识：	24-ethylcholest-5-en-3 beta-ol 24-ethylcholesterol 3beta-sitosterol 3beta-stigmast-5-en-3-ol beta-sitosterol

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%	320	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1008	点击购买	2-8℃	现货	-
科华智慧	25g	专业级，70%	96	点击购买	2-8℃	现货	-
科华智慧	100g	专业级，70%	264	点击购买	2-8℃	现货	-
科华智慧	1g	95%	80	点击购买	2-8℃	现货	-
科华智慧	5g	95%	144	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 80 83 0 1 0 0 0 0 0999 V2000 8.4283 0.6445 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 0.0123 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6661 -1.1090 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0573 -1.0191 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6946 0.3603 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5629 -0.4188 0.8897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3166 1.3472 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 0.5180 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1508 -2.3825 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.5493 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.9550 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -2.1558 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 0.2524 0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5351 0.0425 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -0.7622 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 1.7012 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.9334 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.8086 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.6661 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -0.3133 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 1.8086 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 0.5030 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7406 1.7731 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 0.3345 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 0.1702 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3512 0.9571 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 -1.3295 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 2.4548 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5123 0.4009 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -1.5939 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -1.0087 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -1.1253 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.3581 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.2228 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 1.3832 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 2.2158 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -3.1891 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -2.7486 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.7370 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 2.4647 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -2.2670 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -2.4429 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -3.0945 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -2.2953 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.0298 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 0.8977 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 0.1241 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -0.8588 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 1.5960 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.6533 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -2.8015 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.0550 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 1.7885 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 0.8208 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -1.5905 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -0.5614 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -1.3958 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -0.1748 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 2.0909 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 2.6215 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 0.3133 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 2.2064 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 2.0625 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 2.2738 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 1.3861 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1020 -0.1285 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 0.6155 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -0.1928 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 0.8845 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 -1.7996 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 -1.8528 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3166 2.8620 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 2.6604 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0683 3.0059 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4262 0.9750 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3075 0.4563 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 -0.6401 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7023 -1.3048 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 -2.6622 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 -1.0488 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 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 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 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 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 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-[(2R,5R)-5-ethyl-6-methylheptan-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/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

4.3 InChlKey

KZJWDPNRJALLNS-VJSFXXLFSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CC[C@H](CC[C@@H](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)C(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38601 -7.80744 0 0
M  V30 2 C 2.5409 -7.31984 0 0
M  V30 3 C 2.54062 -6.34415 0 0
M  V30 4 C 3.38545 -5.85606 0 0
M  V30 5 C 3.38517 -4.88037 0 0
M  V30 6 C 4.23 -4.39229 0 0
M  V30 7 C 5.07512 -4.87989 0 0
M  V30 8 C 4.22973 -3.4166 0 0
M  V30 9 C 5.07427 -2.92801 0 0
M  V30 10 C 5.07399 -1.95192 0 0
M  V30 11 C 3.38344 -1.9524 0 0
M  V30 12 C 3.38372 -2.9285 0 0
M  V30 13 C 2.53799 -3.41708 0 0
M  V30 14 C 1.69198 -2.92898 0 0
M  V30 15 C 1.6917 -1.95289 0 0
M  V30 16 C 2.53743 -1.4643 0 0
M  V30 17 C 2.53715 -0.487618 0 0
M  V30 18 C 1.69114 0.000482941 0 0
M  V30 19 C 0.845416 -0.488101 0 0
M  V30 20 C 0.845695 -1.46479 0 0
M  V30 21 C 0.000557825 -1.95337 0 0
M  V30 22 C -0.844858 -1.46527 0 0
M  V30 23 C -0.845137 -0.488584 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -1.71131 0.0111688 0 0
M  V30 26 C 0.84598 -2.46479 0 0
M  V30 27 C 3.384 -3.9285 0 0
M  V30 28 C 1.69551 -5.85655 0 0
M  V30 29 C 1.69523 -4.88086 0 0
M  V30 30 C 0.850674 -6.34463 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 3 4
M  V30 4 1 3 28
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 8 12
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 27
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 28 29
M  V30 33 1 28 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
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi
暗紫贝母	Unibract Fritillary	Fritillaria unibracteata
巴豆	Croton Fruit	Fructus Crotonis
巴戟天	Morindae Officilis Radix	-
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
菝葜	Smilax Chi	-
霸王鞭	Royle Euphorbia Latex	Euphorbia royleana
白扁豆	White Hyacinth Bean	Semen Lablab Album
百部	Root of Japanese Stemo	Radix Stemoe
白附子	rhizome of Giant Typhonium	Rhizoma Typhonii

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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