CAS号:126-17-0-澳洲茄胺 - Solasodine-科华智慧

1. 主信息

英文名:	Solasodine
中文名:	澳洲茄胺
CAS编号:	126-17-0
化学分子式：	C₂₇H₄₃NO₂
化学分子量：	413.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
来源：	龙葵
结构类型：	其他生物碱类
其它名称或标识：	solasodine solasodine citrate, (3alpha,22alpha,25R)-isomer solasodine, (3beta,22beta,25S)-isomer tomatidenol

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	-20℃	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 -3.3649 -0.9026 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1429 -0.6927 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 0.3184 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 0.9426 -0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1578 -0.4349 0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8745 0.7934 0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5765 -0.6351 -0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1702 -0.7214 0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9434 -1.4088 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 0.4804 0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0786 1.4152 -0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4223 2.0059 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 0.3048 -0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8957 1.9050 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 0.3476 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4776 1.2138 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.0185 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -1.1150 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 0.4059 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 1.2076 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 2.7761 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -2.1465 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 0.8420 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 -1.3724 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 -0.6876 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 0.9714 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 -0.7602 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -0.5054 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9083 -0.6872 0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9035 -1.8417 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -0.4984 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 1.0939 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -0.5840 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -1.1026 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -1.5357 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -2.4029 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 0.2965 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 1.5746 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 3.0114 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 1.8868 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 2.6111 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 2.2589 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 1.1474 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 0.5088 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 2.2264 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -2.2525 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -2.7807 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 0.3066 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 1.3869 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 0.9952 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 2.2749 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 3.5015 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 3.1571 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 2.7398 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 -3.1597 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 1.2089 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 1.9199 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 0.3377 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 0.6647 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 -2.4264 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -1.1848 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -0.5267 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 -1.6639 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 1.3359 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 1.5626 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -0.6783 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 -1.7313 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 -0.8248 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4715 0.2510 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6538 -1.7738 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4005 -2.8104 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4293 -1.8220 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -0.1372 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 28 1 0 0 0 0 2 73 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 31 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 10 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 21 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 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 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 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 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,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol

4.2 InChl

InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

4.3 InChlKey

KWVISVAMQJWJSZ-VKROHFNGSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)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)C)C)NC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 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 9.25186e-16 -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 C -5.48969 -3.7917 0 0
M  V30 27 C -2.97093 -2.33882 0 0
M  V30 28 C -1.76554 -2.6087 0 0
M  V30 29 N -1.00452 8.48087e-16 0 0
M  V30 30 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
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 29
M  V30 9 1 6 7
M  V30 10 1 6 28
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 27
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 26
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 29 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
白毛藤	Herba Solani Lyrati	-
龙葵	Solanum Nigrum Linn.	-

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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