CAS号:19121-58-5-澳洲茄碱 - Solasonine-科华智慧

1. 主信息

英文名:	Solasonine
中文名:	澳洲茄碱
CAS编号:	19121-58-5
化学分子式：	C₄₅H₇₃NO₁₆
化学分子量：	884.1 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
来源：	龙葵香瓜茄
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	alpha-solamargine alpha-solamarine alpha-solamarine, (3beta,22alpha,25R)-isomer alpha-solasonine solasonine

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%	500	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

4.3 InChlKey

QCTMYNGDIBTNSK-XEAAVONHSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1

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(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 70 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.2102 2.34561 0 0
M  V30 2 C -9.23205 2.1377 0 0
M  V30 3 C -8.92303 1.18664 0 0
M  V30 4 C -7.94488 0.978733 0 0
M  V30 5 C -7.27575 1.72188 0 0
M  V30 6 C -6.86902 0.808332 0 0
M  V30 7 C -5.87449 0.912861 0 0
M  V30 8 C -5.66658 1.89101 0 0
M  V30 9 O -6.53261 2.39101 0 0
M  V30 10 C -4.67206 1.99554 0 0
M  V30 11 C -4.26532 1.08199 0 0
M  V30 12 C -5.00847 0.412861 0 0
M  V30 13 C -4.80056 -0.565287 0 0
M  V30 14 C -3.8495 -0.874304 0 0
M  V30 15 C -3.10636 -0.205173 0 0
M  V30 16 C -3.31427 0.772974 0 0
M  V30 17 C -2.57112 1.44211 0 0
M  V30 18 C -1.62007 1.13309 0 0
M  V30 19 C -1.41215 0.15494 0 0
M  V30 20 C -2.1553 -0.51419 0 0
M  V30 21 C -1.94739 -1.49234 0 0
M  V30 22 C -0.996331 -1.80135 0 0
M  V30 23 C -0.253187 -1.13222 0 0
M  V30 24 C -0.461098 -0.154077 0 0
M  V30 25 O 0.69787 -1.44124 0 0
M  V30 26 C 1.44101 -0.77211 0 0
M  V30 27 C 2.39207 -1.08113 0 0
M  V30 28 C 3.13522 -0.411997 0 0
M  V30 29 C 2.9273 0.566151 0 0
M  V30 30 C 1.97625 0.875168 0 0
M  V30 31 O 1.2331 0.206037 0 0
M  V30 32 C 1.76834 1.85332 0 0
M  V30 33 O 2.51148 2.52245 0 0
M  V30 34 O 3.67045 1.23528 0 0
M  V30 35 O 4.08627 -0.721014 0 0
M  V30 36 C 4.82942 -0.0518833 0 0
M  V30 37 C 5.78047 -0.3609 0 0
M  V30 38 C 6.52362 0.30823 0 0
M  V30 39 C 6.31571 1.28638 0 0
M  V30 40 C 5.36465 1.59539 0 0
M  V30 41 O 4.62151 0.926264 0 0
M  V30 42 C 5.15674 2.57354 0 0
M  V30 43 O 5.89988 3.24267 0 0
M  V30 44 O 7.05885 1.95551 0 0
M  V30 45 O 7.47468 -0.000786648 0 0
M  V30 46 O 5.98839 -1.33905 0 0
M  V30 47 O 2.59998 -2.05928 0 0
M  V30 48 C 3.55104 -2.36829 0 0
M  V30 49 C 3.75895 -3.34644 0 0
M  V30 50 C 4.71001 -3.65546 0 0
M  V30 51 C 5.45315 -2.98633 0 0
M  V30 52 C 5.24524 -2.00818 0 0
M  V30 53 O 4.29418 -1.69916 0 0
M  V30 54 C 5.98839 -1.33905 0 0
M  V30 55 O 6.40421 -3.29534 0 0
M  V30 56 O 4.91792 -4.6336 0 0
M  V30 57 O 3.01581 -4.01557 0 0
M  V30 58 C -2.89844 -1.18332 0 0
M  V30 59 C -5.41521 -0.500685 0 0
M  V30 60 C -7.36902 -0.057693 0 0
M  V30 61 N -7.58477 2.67293 0 0
M  V30 62 C -8.56292 2.88085 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 62
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 61
M  V30 9 1 6 7
M  V30 10 1 6 60
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 59
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 58
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 47
M  V30 40 1 28 29
M  V30 41 1 28 35
M  V30 42 1 29 30
M  V30 43 1 29 34
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 32 33
M  V30 47 1 35 36
M  V30 48 1 36 41
M  V30 49 1 36 37
M  V30 50 1 37 38
M  V30 51 1 37 46
M  V30 52 1 38 39
M  V30 53 1 38 45
M  V30 54 1 39 40
M  V30 55 1 39 44
M  V30 56 1 40 41
M  V30 57 1 40 42
M  V30 58 1 42 43
M  V30 59 1 47 48
M  V30 60 1 48 53
M  V30 61 1 48 49
M  V30 62 1 49 50
M  V30 63 1 49 57
M  V30 64 1 50 51
M  V30 65 1 50 56
M  V30 66 1 51 52
M  V30 67 1 51 55
M  V30 68 1 52 53
M  V30 69 1 52 54
M  V30 70 1 61 62
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
白毛藤	Herba Solani Lyrati	-
刺天茄	Khasi Nightshade Fruit	Solanum khasianum
黄芪	root of Membranous Milkvetch	Radix Astragali
金莲花	flower of Chinese Globeflower	Flos Trollii chinensis
辣椒	Hot pepper	fructus Capsici
龙葵	Solanum Nigrum Linn.	-
千年不烂心	Bitter Nightshade Fruit	Solanum dulcamara

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型