CAS号:83-46-5-- - gamma-Sitosterol-科华智慧

1. 主信息

英文名:	gamma-Sitosterol
中文名:	-
CAS编号:	83-46-5
化学分子式：	C₂₉H₅₀O
化学分子量：	414.7 g/mol
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
来源：	-
结构类型：	-
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)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	320	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1008	2-8℃	现货	-
科华智慧	25g	专业级，70%	96	2-8℃	现货	-
科华智慧	100g	专业级，70%	264	2-8℃	现货	-
科华智慧	1g	95%	80	2-8℃	现货	-
科华智慧	5g	95%	144	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 8.0179 -1.3803 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.1585 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3722 0.0569 -1.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8993 0.1686 -1.0751 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4743 0.1105 0.3702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7761 0.7810 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2088 0.9910 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 0.2609 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4123 0.0873 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 1.0726 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 0.4395 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -0.9595 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 1.8138 0.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0010 2.5973 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 -0.6006 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -0.2118 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.1426 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 1.7299 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 -0.8369 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 1.3006 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -0.3827 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -1.3227 0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6417 2.1500 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.0581 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 -0.6190 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1905 -2.0992 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 0.3224 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 -2.2395 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.0796 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -0.1081 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.9180 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 1.1198 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -0.9032 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 -0.1489 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 0.0227 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.7558 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -0.8754 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.8483 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 2.1084 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.8489 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 1.2811 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.4060 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -0.7462 -2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -1.9153 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 2.7432 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.8117 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 2.7874 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 3.3480 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -1.1758 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 0.4931 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -1.7619 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 2.3760 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.8380 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 2.1388 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -1.5680 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 0.0885 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 2.0629 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 1.2464 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 0.5910 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -0.7787 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2158 -2.3354 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 2.8798 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 1.2603 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 2.6282 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 0.0234 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -0.7962 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -0.6247 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3647 -0.4868 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 -2.4288 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 0.4466 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9779 1.3194 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 -1.6133 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -1.9836 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -3.2754 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -4.1127 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -2.9538 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 -2.9542 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5966 -0.2966 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2554 0.6809 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8503 -1.0106 0.5446 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,5S)-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-FBZNIEFRSA-N

4.4 Canonical 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

4.5 lsomeric SMILES

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
暗紫贝母	Unibract Fritillary	Fritillaria unibracteata
巴豆	Croton Fruit	Fructus Crotonis
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
白扁豆	White Hyacinth Bean	Semen Lablab Album
百部	Root of Japanese Stemo	Radix Stemoe
白果	Ginkgo seed	Semen Ginkgo
白芍药	-	-
白药子	Radix Stephaniae Cepharanthae.	-
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
半夏	tuber of Pinellia	Rhizoma Pinelliae

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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