CAS号:83-48-7-豆甾醇 - Stigmasterol-科华智慧

1. 主信息

英文名:	Stigmasterol
中文名:	豆甾醇
CAS编号:	83-48-7
化学分子式：	C₂₉H₄₈O
化学分子量：	412.7 g/mol
SMILES：	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
来源：	独活
结构类型：	其他甾体化合物
其它名称或标识：	Poriferasterol Stigmasterol

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≥95%	80	点击购买	2-8℃	现货	-
科华智慧	1g	试剂级，95%	28	点击购买	2-8℃	现货	-
科华智慧	5g	试剂级，95%	80	点击购买	2-8℃	现货	-
科华智慧	25g	试剂级，95%	360	点击购买	2-8℃	现货	-
科华智慧	100g	试剂级，95%	960	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 78 81 0 1 0 0 0 0 0999 V2000 8.4148 -0.1504 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 0.5414 -0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4461 -0.7299 0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8956 -0.8270 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6888 0.4243 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6769 0.2787 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4640 1.7488 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 0.3905 -0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5234 -1.8550 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 1.7562 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -1.2262 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -2.1074 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 0.6718 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -1.0072 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.1566 -0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0083 1.4181 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -2.0978 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.7575 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -1.1270 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.3121 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 -0.1004 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5262 2.6326 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 0.7503 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 0.3108 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 -0.0911 0.4649 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8477 -1.5890 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5883 0.8917 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.5747 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0747 -1.8885 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 2.3304 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.6981 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 -0.8733 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 0.3534 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 0.4005 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 1.7337 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 2.7016 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -2.7295 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -2.1845 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 1.9984 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.5794 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -1.4011 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -1.6918 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -2.9679 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.2711 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.6359 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.1247 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 1.6246 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 1.0446 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.2822 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 2.4419 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 -3.0580 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 0.6416 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 0.1266 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.8014 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -2.1298 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -1.0072 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 1.6164 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 2.0212 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -0.3369 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 3.0656 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 3.2227 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 2.7903 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 0.8230 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.2519 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5522 0.0499 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 0.0324 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 -1.7812 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6816 0.8800 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 0.5631 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -2.3719 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -2.5152 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 -3.6040 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 -1.7403 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -1.2728 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 -2.9333 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2343 2.3946 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 2.7622 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 2.9506 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 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 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 15 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 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 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 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 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 48 1 0 0 0 0 16 20 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 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 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 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 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,5S)-5-ethyl-6-methylhept-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/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

4.3 InChlKey

HCXVJBMSMIARIN-PHZDYDNGSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CC[C@H](/C=C/[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 2 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
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
白饭豆	Kidney Bean	Phaseolus vulgaris
白附子	rhizome of Giant Typhonium	Rhizoma Typhonii
白果	Ginkgo seed	Semen Ginkgo
百合	Bulb of Greenish Lily	Bulbus Lilii
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABCB11	2q31.1	24107776
ABCC2	10q24.2	24107776
ABCG5	2p21	24107776
ABCG8	2p21	24107776
APP	21q21.3	24107941
BACE1	11q23.3	24107941
NR1H2	19q13.33	24107776
NR1H3	11p11.2	24107776
NR1H4	12q23.1	24107776
TLR4	9q33.1	24107776

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver diseases	group	24107776

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