CAS号:6801-40-7-木兰箭毒碱 - Magnocurarine-科华智慧

1. 主信息

英文名:	Magnocurarine
中文名:	木兰箭毒碱
CAS编号:	6801-40-7
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)O)OC)C
来源：	-
结构类型：	-
其它名称或标识：	magnocurarine magnocurarine chloride, (R)-isomer magnocurarine iodide, (S)-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	5mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1664	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 -3.4220 2.9243 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 3.1554 -1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 2.1302 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -2.9901 -0.2436 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0014 -1.6158 -0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8312 -2.9752 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -0.4210 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 -1.8654 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -1.4893 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -0.5360 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -4.1585 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -3.2634 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 0.8315 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.5271 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 0.6002 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 1.9537 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 1.8386 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -0.9911 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 0.8208 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 -0.0961 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 1.7159 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.2575 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 3.7009 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -1.6239 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -2.8323 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -3.9586 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -1.7461 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -2.1736 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -2.4276 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -1.1750 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -4.1758 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -5.0905 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -4.0452 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 -3.4018 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -4.1706 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 -2.4145 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 0.9174 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 0.5140 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -2.0425 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 1.1885 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -0.4658 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 2.7667 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 3.0477 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 3.0957 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 4.5325 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 4.1078 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 1.6420 -0.7474 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 16 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]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

4.2 InChl

InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)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

CLWOXNLVWMXBRD-QGZVFWFLSA-O

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)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 -1.9984e-15 0 0 CHG=1
M  V30 3 C -2.59808 -0.5 0 0
M  V30 4 C -3.4641 -2.22045e-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 -1.72085e-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 2.94209e-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 O -5.19615 3 0 0
M  V30 22 C -5.19615 4 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 21
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 21 22
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
澄茄子	Mountain Spicy Tree	Litsea cubeba
附子	Common Monkshood Daughter Root	Radix Aconiti Lateralis
藁本	Ligustici Rhizoma Et Radix	-
厚朴	Officinal Magnolia Equivalent plant: Magnolia bilo	Magnolia officinalis
厚朴花	Flos Magnoliae Officinalis	-
厚朴	bark of Officil magnolia	Cortex Magnoliae officilis
日本厚朴	Whiteleaf Japanese Magnolia	Magnolia obovata
武当木兰	Sprenger Magnolia	Magnolia sprengeri
夜合花	Chinese Magnolia Flower	Magnolia coco
炙厚朴	Prepared bark of Officinal magnolia	Magnoliae Officinalis Praeparata

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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