CAS号:472-11-7-鲁斯可皂苷元 - Ruscogenin-科华智慧

1. 主信息

英文名:	Ruscogenin
中文名:	鲁斯可皂苷元
CAS编号:	472-11-7
化学分子式：	C₂₇H₄₂O₄
化学分子量：	430.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1
来源：	阔叶山麦冬绵萆薢
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	ruscogenin ruscogenin, (1beta,3alpha,25R)-isomer ruscogenin, (1beta,3alpha,25S)-isomer Ruscorectal

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≥85%(鉴别)	320	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 73 78 0 1 0 0 0 0 0999 V2000 3.5114 0.9105 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -0.3061 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -2.4619 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9618 0.9988 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.8620 -0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0143 0.5037 0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0298 -0.7495 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4028 0.7405 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3572 0.7583 0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3537 -0.3892 0.3018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1215 1.4832 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.9399 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.4058 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7460 -1.8099 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -0.2041 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2906 -0.2931 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6403 -1.0709 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 2.1107 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.2732 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -1.0730 0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6331 -2.7200 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -0.4395 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 2.2757 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.6077 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 1.5865 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 -0.7437 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 0.7355 0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3854 0.6198 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.6160 0.1539 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9540 0.7316 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 1.7323 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 0.5270 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -1.0487 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.7441 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 1.1232 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.2506 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 1.6650 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 2.4546 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -1.8636 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 -2.9403 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.6211 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -2.1323 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -2.5338 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.3692 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -2.0868 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -0.9507 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.8959 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 2.2820 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.9304 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -3.1406 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -2.5951 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -3.4534 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -0.3500 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -1.4275 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 3.2950 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.0216 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.6646 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.4512 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 2.6464 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 1.4270 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 -1.3401 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 -1.0627 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 1.0026 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 0.4254 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 1.6071 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -0.3479 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 0.6320 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 1.7065 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -2.9574 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8447 1.6295 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 2.7178 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 1.7029 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 1.9453 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

4.2 InChl

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

4.3 InChlKey

QMQIQBOGXYYATH-IDABPMKMSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.50679 -0.869943 0 0
M  V30 2 C 0.502262 -0.869943 0 0
M  V30 3 C 1.85037e-15 -1.73989 0 0
M  V30 4 C -1.00452 -1.73989 0 0
M  V30 5 C -1.50679 -0.869943 0 0
M  V30 6 C -2.07596 -1.65334 0 0
M  V30 7 C -2.9969 -1.35411 0 0
M  V30 8 C -2.9969 -0.385777 0 0
M  V30 9 O -2.07596 -0.0865451 0 0
M  V30 10 C -3.83556 0.0990844 0 0
M  V30 11 C -4.67532 -1.35344 0 0
M  V30 12 C -3.83666 -1.83831 0 0
M  V30 13 C -3.83724 -2.80766 0 0
M  V30 14 C -4.677 -3.29185 0 0
M  V30 15 C -5.51567 -2.80699 0 0
M  V30 16 C -5.51508 -1.83764 0 0
M  V30 17 C -6.35425 -1.35248 0 0
M  V30 18 C -7.19401 -1.83668 0 0
M  V30 19 C -7.1946 -2.80603 0 0
M  V30 20 C -6.35543 -3.29119 0 0
M  V30 21 C -6.35572 -4.26003 0 0
M  V30 22 C -7.19518 -4.74371 0 0
M  V30 23 C -8.03436 -4.25856 0 0
M  V30 24 C -8.03406 -3.28972 0 0
M  V30 25 O -8.9006 -4.75817 0 0
M  V30 26 O -5.48999 -4.76054 0 0
M  V30 27 C -5.48969 -3.7917 0 0
M  V30 28 C -2.97093 -2.33882 0 0
M  V30 29 C -1.76554 -2.6087 0 0
M  V30 30 O -1.00452 6.16791e-16 0 0
M  V30 31 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 29
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 27
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 1 30 31
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
扁茎沿阶草	Flatstem Lilyturf	Ophiopogon planiscapus
刺蒺藜	Puncturevine Caltrap	Tribulus terrestris
粉萆薢	Dioscoreae Hypoglaucae Rhizoma	-
假叶树	Butchersbroom	Ruscus aculeatus
阔叶山麦冬	Broadleaf Liriope	Liriope platyphylla
麦冬	Liriope Equivalent plant: Liriope spicata var prol	Ophiopogon japonicus
山麦冬	Liriope Root Tuber	Radix Liriopes
山麦冬	-	Liriope spicata
新疆一支蒿	Rock Wormwood	Artemisia rupestris

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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