CAS号:6871-67-6-莲心季铵碱 - Lotusine-科华智慧

1. 主信息

英文名:	Lotusine
中文名:	莲心季铵碱
CAS编号:	6871-67-6
化学分子式：	C₁₉H₂₄NO₃+
化学分子量：	314.4 g/mol
SMILES：	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O)C
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	lotusine

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%	1200	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 47 49 0 1 0 0 0 0 0999 V2000 0.2060 -3.3870 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -3.5989 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 -1.0003 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 2.6785 -0.4533 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4636 1.5108 -0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5249 2.5863 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 0.1559 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 1.2597 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.7761 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 0.0472 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 2.6069 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 4.0545 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -1.0134 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 1.0378 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -1.2254 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.2714 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -2.3774 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 1.6470 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -0.2494 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 0.9606 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -0.9360 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -0.3309 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -3.9311 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 1.4963 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 2.6986 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 3.4315 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 1.1505 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 1.2904 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 2.8269 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 1.4989 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 3.3594 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 1.6090 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 2.8151 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 4.8051 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 4.0456 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 4.2818 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 -0.9608 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 -1.3090 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 2.6513 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -0.7140 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 1.4427 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -1.9365 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -3.4773 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 -3.2068 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -4.8200 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -4.2240 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9716 -0.4329 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 43 1 0 0 0 0 3 22 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M CHG 1 4 1

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4. 国际命名与标识

4.1 IUPAC Name

(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol

4.2 InChl

InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1

4.3 InChlKey

ZKTMLINFIQCERN-QGZVFWFLSA-O

4.4 Canonical SMILES

C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O)C

4.5 lsomeric SMILES

C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.766125 0.258819 0 0
M  V30 2 N -1.73205 -1.66533e-15 0 0 CHG=1
M  V30 3 C -2.59808 -0.5 0 0
M  V30 4 C -3.4641 -1.55431e-15 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 2.5 0 0
M  V30 10 C -2.59808 1.5 0 0
M  V30 11 C -1.73205 1 0 0
M  V30 12 C -0.866025 1.5 0 0
M  V30 13 C -1.41553e-15 1 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 1.73205 1 0 0
M  V30 16 C 1.73205 2.10942e-15 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O 2.59808 -0.5 0 0
M  V30 20 O -3.4641 4 0 0
M  V30 21 C -4.33013 4.5 0 0
M  V30 22 O -5.19615 3 0 0
M  V30 23 C -1.86258 -0.991445 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 23
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 22
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 19
M  V30 24 2 17 18
M  V30 25 1 20 21
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
澳洲百脉根	Austral Bird’s Foot Trefoil	Lotus australis
单粒小麦	Einkorn	Triticum monococcum
关黄柏	Phellodendri Amurensis Cortex	-
荷花	Flos Nelumbinis Immaturus	-
蒺藜	Puncturevine Caltrop Fruit	Fructus Tribuli
莲子心	Lotus Plumule	Plumula Nelumbinis
三消草	White Clover	Trifolium repens
狭叶红景天	Kirilow Rhodiola	Rhodiola kirilowii

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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