CAS号:77-59-8-番茄碱 - Tomatidine-科华智慧

1. 主信息

英文名:	Tomatidine
中文名:	番茄碱
CAS编号:	77-59-8
化学分子式：	C₂₇H₄₅NO₂
化学分子量：	415.7 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
来源：	番茄
结构类型：	其他生物碱类
其它名称或标识：	5 alpha,20 beta(F),22 alpha(F),25 beta(F),27- azaspirostan-3 beta-ol tomatidine tomatidine, (3beta,5alpha,22alpha,25R)-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%	1152	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 75 80 0 1 0 0 0 0 0999 V2000 -3.3871 -0.9058 -0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1637 -0.5893 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 0.4571 -1.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 0.9400 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1549 -0.4381 0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8692 0.8117 0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5666 -0.6480 -0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4961 0.4605 0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1684 -0.7018 0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9861 0.2959 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9612 -1.4076 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 2.0137 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 1.4129 -0.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9119 1.8866 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -1.1454 0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0987 -2.0514 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 0.3143 -0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4896 1.1899 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -2.2326 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 1.3049 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 -1.4010 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 0.5468 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 0.3230 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 2.8028 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 1.0572 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 -0.3784 0.6277 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9677 -0.7841 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 -0.6191 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 -0.6757 0.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9093 -1.8388 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -0.4866 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 1.1465 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -0.5638 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 0.2996 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 -1.0566 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.5465 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.3979 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 1.9258 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 3.0169 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 1.5217 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 2.2048 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 2.6048 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -1.2357 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -2.8102 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -2.2425 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 0.4684 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 2.1947 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 1.1342 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -3.2216 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -2.2296 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 1.2507 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 2.3328 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -2.4073 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 -1.3978 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 0.3562 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -0.0841 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 1.5877 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 1.2862 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 0.1843 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 3.1731 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 2.8136 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 3.5088 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 1.3033 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 1.7460 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 -0.5354 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 0.4507 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 -1.7638 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 -0.7057 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -1.5816 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 -0.4421 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4949 0.2553 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -1.5017 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3936 -2.8001 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4929 -1.8609 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6102 -1.7436 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 2 72 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 3 66 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 18 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 14 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 15 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 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 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 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'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

4.2 InChl

InChI=1S/C27H45NO2/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/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

4.3 InChlKey

XYNPYHXGMWJBLV-VXPJTDKGSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(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[C@@H]6[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 1 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
番茄	Tomato	Lycopersicon esculentum

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	30285579
MAPK14	6p21.31	30285579
MAPK8	10q11.22	30285579
NFKB1	4q24	30285579
TRAF6	11p12	30285579

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8. 相关疾病

疾病名称	疾病类型	参考文献
Bone Resorption	phenotype	30285579

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