CAS号:2141-09-5-木兰花碱 - Magnoflorine-科华智慧

1. 主信息

英文名:	Magnoflorine
中文名:	木兰花碱
CAS编号:	2141-09-5
化学分子式：	C₂₀H₂₄NO₄+
化学分子量：	342.4 g/mol
SMILES：	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C
来源：	-
结构类型：	异喹啉类生物碱
其它名称或标识：	magnoflorine magnoflorine iodide, (S)-isomer magnoflorine perchlorate, (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	20mg	HPLC≥98%	489	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1440	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 49 52 0 1 0 0 0 0 0999 V2000 -1.2827 -2.4793 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -4.0754 -0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -1.2370 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 0.4914 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 2.0435 0.0711 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5201 1.5098 0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9403 1.0874 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 0.0134 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 2.3038 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -0.3184 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 -0.8460 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 3.4227 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 2.1747 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -0.5043 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 1.8032 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 0.4226 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 -2.2196 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -1.8901 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 -2.7379 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 2.7053 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -0.0010 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 0.9052 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 2.2559 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -4.9055 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 0.0754 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 1.6752 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 1.0876 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 1.4946 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 2.1947 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 3.3695 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -0.9847 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -0.3471 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 3.3476 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 3.7181 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 4.1454 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 1.2536 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 3.0204 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 2.3614 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -2.8861 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 3.7631 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 2.9652 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -3.4282 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -1.2852 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -4.6054 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -4.8605 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 -5.9360 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 -0.2523 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 -0.7623 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 0.9090 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 42 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 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

(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol

4.2 InChl

InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1

4.3 InChlKey

YLRXAIKMLINXQY-ZDUSSCGKSA-O

4.4 Canonical SMILES

C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C

4.5 lsomeric SMILES

C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.21272 -0.886841 0 0
M  V30 2 N 3.20296 0.0399412 0 0 CHG=1
M  V30 3 C 3.99851 0.504721 0 0
M  V30 4 C 3.99449 1.42516 0 0
M  V30 5 C 3.1891 1.89015 0 0
M  V30 6 C 3.18231 2.81534 0 0
M  V30 7 C 2.38263 3.27055 0 0
M  V30 8 C 1.58709 2.80577 0 0
M  V30 9 C 1.58172 1.88022 0 0
M  V30 10 C 2.39355 1.42537 0 0
M  V30 11 C 2.3939 0.490046 0 0
M  V30 12 C 1.5936 0.0224903 0 0
M  V30 13 C 0.798513 0.480758 0 0
M  V30 14 C 0.781421 1.41267 0 0
M  V30 15 C -0.0341836 1.86382 0 0
M  V30 16 C -0.832697 1.38307 0 0
M  V30 17 C -0.815605 0.451154 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O -1.64245 1.83098 0 0
M  V30 20 C -1.65942 2.75621 0 0
M  V30 21 O -0.0511528 2.78905 0 0
M  V30 22 O 0.784577 3.26945 0 0
M  V30 23 O 2.37746 4.1907 0 0
M  V30 24 C 1.48732 4.42385 0 0
M  V30 25 C 4.01246 -0.410408 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 25
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 23
M  V30 12 1 8 9
M  V30 13 1 8 22
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 18
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 2 15 16
M  V30 23 1 15 21
M  V30 24 1 16 17
M  V30 25 1 16 19
M  V30 26 2 17 18
M  V30 27 1 19 20
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
百部	Root of Japanese Stemo	Radix Stemoe
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
贝加尔唐松草	Baikal Meadowrue	Thalictrum baicalense
北马兜铃	Northern Dutchmanspipe	Aristolochia contorta
北马兜铃根	Northern Dutchmanspipe Root	Aristolochia contorta
澄茄子	Mountain Spicy Tree	Litsea cubeba
粗果唐松草	Purple Meadowrue	Thalictrum dasycarpum
灯心草	pith of Common Rush	Medulla Junci
东亚唐松草	-	Thalictrum minus var. hypoleucum

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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