CAS号:467-55-0-海柯皂苷元 - Hecogenin-科华智慧

1. 主信息

英文名:	Hecogenin
中文名:	海柯皂苷元
CAS编号:	467-55-0
化学分子式：	C₂₇H₄₂O₄
化学分子量：	430.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
来源：	-
结构类型：	-
其它名称或标识：	hecogenin hecogenin, (3beta,5alpha,25S)-isomer

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%	200	点击购买	2-8℃	现货	-
科华智慧	100mg	BR，90%	640	点击购买	2-8℃	现货	-
科华智慧	500mg	BR，90%	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 3.2920 1.3425 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -0.0145 1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -2.7607 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2083 0.4077 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.6175 0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4703 -0.6888 -0.2897 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6355 0.7864 -0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8885 -0.5187 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4998 -0.3795 0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0071 -0.2690 -0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0917 1.0059 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 1.6767 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 -0.9685 -0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5210 1.1371 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8662 -1.7701 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 2.1541 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -1.8156 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 0.1642 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6970 2.2807 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -0.8786 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 -1.3413 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0210 1.3321 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -0.4795 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3727 -1.1570 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -2.3726 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.3053 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8415 0.2481 0.6974 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5380 -0.3336 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 0.2244 0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8654 0.7765 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 1.2889 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 0.5791 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 0.7339 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -0.9467 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 -0.2472 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 1.2790 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.8905 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 2.6249 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.9605 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 1.2008 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -2.1024 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -2.5122 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 2.9539 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 2.3189 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 3.2432 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 2.3055 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -0.0785 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -1.8355 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -0.9117 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -1.3087 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 -2.3482 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3424 2.3127 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 1.3524 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 0.1969 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -1.5015 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -0.3214 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6515 -1.3852 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9162 -1.8916 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.4518 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -3.0972 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -2.6706 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 1.3704 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -0.1117 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7709 0.3859 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 -1.4159 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 -0.1970 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4772 -0.6131 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 0.7314 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 1.8256 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7168 -0.2826 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 2.1428 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4528 1.6578 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 0.8781 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 17 2 0 0 0 0 4 27 1 0 0 0 0 4 70 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 32 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

4.2 InChl

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

4.3 InChlKey

QOLRLLFJMZLYQJ-LOBDNJQFSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)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(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)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 3.39235e-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 O -2.97151 -3.30817 0 0
M  V30 15 C -4.677 -3.29185 0 0
M  V30 16 C -5.51567 -2.80699 0 0
M  V30 17 C -5.51508 -1.83764 0 0
M  V30 18 C -6.35425 -1.35248 0 0
M  V30 19 C -7.19401 -1.83668 0 0
M  V30 20 C -7.1946 -2.80603 0 0
M  V30 21 C -6.35543 -3.29119 0 0
M  V30 22 C -6.35572 -4.26003 0 0
M  V30 23 C -7.19518 -4.74371 0 0
M  V30 24 C -8.03436 -4.25856 0 0
M  V30 25 C -8.03406 -3.28972 0 0
M  V30 26 O -8.9006 -4.75817 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 4.62593e-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 17
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 25
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 27
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 24 26
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
剑麻	Cultivate Sisalan Agave East-1	Agave east - one
蒺藜	Puncturevine Caltrop Fruit	Fructus Tribuli
剑麻	Sisal Hemp-plant	Agave sisalana
金荞麦	Wild Buckwheat Rhizome	Rhizoma Fagopyri Cymosi
金荞麦	Rhizome fagopyri dibotryis	-
锡生藤	Common Cissampelos	Cissampelos pareira
狭叶龙舌兰	Shortleaf Agave	Agave cantala
银边龙舌兰	Silveredge Agave	Agave angustifolia var. marginata

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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