CAS号:16176-68-4-巴马亭红碱 - Palmatrubine-科华智慧

1. 主信息

英文名:	Palmatrubine
中文名:	巴马亭红碱
CAS编号:	16176-68-4
化学分子式：	C₂₀H₂₀NO₄+
化学分子量：	338.4 g/mol
SMILES：	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O
来源：	-
结构类型：	-
其它名称或标识：	-

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%	960	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 45 48 0 0 0 0 0 0 0999 V2000 -5.7922 0.0580 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -2.2450 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 1.7514 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.4657 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 1.3470 0.2557 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3659 2.5759 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 2.5151 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 0.1193 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.2513 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 0.0859 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 1.4795 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -1.0152 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 0.3802 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -0.8962 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 1.2331 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -1.0806 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 0.0620 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -1.0925 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 0.5202 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -2.0145 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -0.5979 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -1.8644 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 1.2853 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -3.1236 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 -0.2687 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 3.4526 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 2.6189 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 2.5139 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 3.3978 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 2.4950 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -2.0020 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2112 2.1666 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -2.0027 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -3.0132 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -2.7411 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 2.4395 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1376 1.6037 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 2.0651 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 1.0992 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2177 -3.9912 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 -3.4686 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 -2.6269 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -1.1290 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 -0.1692 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 0.6460 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 36 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M CHG 1 5 1

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4. 国际命名与标识

4.1 IUPAC Name

2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

4.2 InChl

InChI=1S/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1

4.3 InChlKey

QBUIDYLGKMWNEA-UHFFFAOYSA-O

4.4 Canonical SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 1 0 0
M  V30 2 O -5.19615 -6.32827e-15 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 C -3.4641 -4.21885e-15 0 0
M  V30 5 C -2.59808 -0.5 0 0
M  V30 6 C -1.73205 -2.10942e-15 0 0
M  V30 7 N -0.866025 -0.5 0 0 CHG=1
M  V30 8 C -0.866025 -1.5 0 0
M  V30 9 C -1.73205 -2 0 0
M  V30 10 C -2.59808 -1.5 0 0
M  V30 11 C -3.4641 -2 0 0
M  V30 12 C -4.33013 -1.5 0 0
M  V30 13 C 1.46606e-16 -2 0 0
M  V30 14 C 1.10809e-15 -3 0 0
M  V30 15 C 0.866025 -3.5 0 0
M  V30 16 C 1.73205 -3 0 0
M  V30 17 C 1.73205 -2 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O 2.59808 -3.5 0 0
M  V30 22 C 3.4641 -3 0 0
M  V30 23 O 0.866025 -4.5 0 0
M  V30 24 C 1.73205 -5 0 0
M  V30 25 O -3.4641 1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 20
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 15 23
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 21 22
M  V30 28 1 23 24
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
江西青牛胆	Jiangxi Tinospora	Tinospora craveniana

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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