CAS号:639-14-5-丝石竹皂苷元 - Gypsogenin-科华智慧

1. 主信息

英文名:	Gypsogenin
中文名:	丝石竹皂苷元
CAS编号:	639-14-5
化学分子式：	C₃₀H₄₆O₄
化学分子量：	470.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C
来源：	-
结构类型：	-
其它名称或标识：	gypsogenin

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%	2048	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 84 0 1 0 0 0 0 0999 V2000 6.9311 1.4772 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -3.0283 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -1.5259 -2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 -1.5092 1.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -0.7487 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2351 0.5957 -0.4763 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7917 0.5402 -0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9158 -0.3775 0.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5020 -0.1751 0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4424 -1.5014 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.4808 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 -1.5864 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 0.4956 -0.3325 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 1.3365 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -1.6754 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -0.1064 0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8684 -0.8858 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3345 2.0008 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -1.5043 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -1.7031 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 1.2355 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.1373 -2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 0.4773 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 1.3733 0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8591 2.1033 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 1.6275 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -0.8039 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3069 1.7020 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8514 0.3231 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -1.0412 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -1.8177 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -0.5430 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9377 2.1702 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 2.7317 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 1.2392 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 0.3974 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.5174 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -1.0140 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -2.0889 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -2.2307 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 0.7611 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.9679 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 2.4003 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -2.0864 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -2.4613 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 2.5742 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 2.5046 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -2.4881 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -0.8896 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -1.3273 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -1.8796 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -2.7001 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 1.8284 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 0.0645 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.2212 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -1.2203 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 0.0170 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 1.4880 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 0.5976 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 1.9168 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 1.7387 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 3.1628 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 1.5043 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 2.5916 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -1.7479 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 -0.6829 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9485 0.3436 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 0.0917 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -0.7133 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 -1.0847 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -2.0694 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.0557 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 3.1599 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 1.4921 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 2.2443 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2575 2.4525 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 3.7273 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7635 2.8097 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 2.4223 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -3.6465 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 79 1 0 0 0 0 2 31 1 0 0 0 0 2 80 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 41 1 0 0 0 0 14 21 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 44 1 0 0 0 0 15 45 1 0 0 0 0 16 24 1 0 0 0 0 16 30 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 31 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

4.3 InChlKey

QMHCWDVPABYZMC-MYPRUECHSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.096 0.453979 0 0
M  V30 2 C 0.84382 -0.487179 0 0
M  V30 3 C 0.84382 -1.46154 0 0
M  V30 4 C 1.51446e-15 -1.94872 0 0
M  V30 5 C -0.84382 -1.46154 0 0
M  V30 6 C -1.68764 -1.94872 0 0
M  V30 7 C -2.53146 -1.46154 0 0
M  V30 8 C -2.53146 -0.487179 0 0
M  V30 9 C -1.68764 -8.65405e-16 0 0
M  V30 10 C -1.68764 0.974359 0 0
M  V30 11 C -2.53146 1.46154 0 0
M  V30 12 C -3.37528 0.974359 0 0
M  V30 13 C -3.37528 -1.18993e-15 0 0
M  V30 14 C -4.2191 -0.487179 0 0
M  V30 15 C -5.06292 -1.94716e-15 0 0
M  V30 16 C -5.06292 0.974359 0 0
M  V30 17 C -4.2191 1.46154 0 0
M  V30 18 C -4.2191 2.4359 0 0
M  V30 19 C -5.06292 2.92308 0 0
M  V30 20 C -5.90674 2.4359 0 0
M  V30 21 C -5.90674 1.46154 0 0
M  V30 22 C -6.8811 1.46154 0 0
M  V30 23 C -6.39392 0.617719 0 0
M  V30 24 O -7.36828 0.617719 0 0
M  V30 25 O -6.75056 2.92308 0 0
M  V30 26 C -3.37528 1.94872 0 0
M  V30 27 C -3.37528 -1.94872 0 0
M  V30 28 C -0.84382 -0.487179 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C -3.37528 -0.974359 0 0
M  V30 31 C -0.84382 -2.4359 0 0
M  V30 32 O -1.68764 -2.92308 0 0
M  V30 33 O 9.7358e-16 -2.92308 0 0
M  V30 34 C 1.61683 -1.08033 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 28
M  V30 8 1 5 6
M  V30 9 1 5 31
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 30
M  V30 15 2 9 10
M  V30 16 1 9 28
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 27
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 26
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 2 23 24
M  V30 36 1 28 29
M  V30 37 2 31 32
M  V30 38 1 31 33
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
绞股蓝	Gynostemmae Pentaphylli Herba	-
罗布麻叶	Apocyniveneti Folium	-
麦仙翁	Githago Agrostemma	Agrostemma githago
猫眼草	Lunulatae Herba	-
瞿麦	all-grass of Lilac Pink	herba Dianthi
山银柴胡	Pacific Gypsophila Equivalent plant: Silene jeniss	Gypsophila pacifica
水飞蓟	Silybum Marianum	-
银柴胡	Starwort Root	Radix Stellariae

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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