CAS号:6872-57-7-两面针碱 - Nitidine-科华智慧

1. 主信息

英文名:	Nitidine
中文名:	两面针碱
CAS编号:	6872-57-7
化学分子式：	C₂₁H₁₈NO₄+
化学分子量：	348.4 g/mol
SMILES：	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
来源：	-
结构类型：	喹啉类生物碱
其它名称或标识：	nitidine nitidine cation nitidine chloride nitidine nitrate NSC 146397

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 48 0 0 0 0 0 0 0999 V2000 5.5142 -1.4125 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 0.9086 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 1.6838 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -1.0224 0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -1.6256 0.1453 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6798 -0.3448 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 0.6631 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -0.0301 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 0.2869 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.3369 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.0792 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -2.0056 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.9946 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.9994 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 2.3233 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.7086 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.5958 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 1.1941 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.7228 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -1.5053 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -2.8196 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.7648 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -0.5862 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -0.4512 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 2.2348 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -1.3445 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -3.0608 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.8203 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -2.0610 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 3.3726 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 2.7490 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 2.2628 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.5639 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -2.9476 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -2.7810 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -3.7466 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2015 -0.6914 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 -0.5315 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 1.4484 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 2.9447 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 2.7678 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 -1.6698 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -2.1606 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -0.4662 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 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-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

4.2 InChl

InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1

4.3 InChlKey

KKMPSGJPCCJYRV-UHFFFAOYSA-N

4.4 Canonical SMILES

C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.68311 1.69098 0 0
M  V30 2 N 3.54913 1.19098 0 0 CHG=1
M  V30 3 C 4.41516 1.69098 0 0
M  V30 4 C 5.28118 1.19098 0 0
M  V30 5 C 6.14721 1.69098 0 0
M  V30 6 C 7.01323 1.19098 0 0
M  V30 7 C 7.01323 0.190983 0 0
M  V30 8 C 6.14721 -0.309017 0 0
M  V30 9 C 5.28118 0.190983 0 0
M  V30 10 C 4.41516 -0.309017 0 0
M  V30 11 C 3.54913 0.190983 0 0
M  V30 12 C 2.68311 -0.309017 0 0
M  V30 13 C 1.81708 0.190983 0 0
M  V30 14 C 0.951057 -0.309017 0 0
M  V30 15 C 0.951057 -1.30902 0 0
M  V30 16 C 1.81708 -1.80902 0 0
M  V30 17 C 2.68311 -1.30902 0 0
M  V30 18 C 3.54913 -1.80902 0 0
M  V30 19 C 4.41516 -1.30902 0 0
M  V30 20 O 1.44329e-15 -1.61803 0 0
M  V30 21 C -0.587785 -0.809017 0 0
M  V30 22 O 0 -0 0 0
M  V30 23 O 7.87926 -0.309017 0 0
M  V30 24 C 7.87926 -1.30902 0 0
M  V30 25 O 7.87926 1.69098 0 0
M  V30 26 C 8.74529 1.19098 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 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 25
M  V30 10 1 7 8
M  V30 11 1 7 23
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 19
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 17
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 1 14 22
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 1 15 20
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 23 24
M  V30 30 1 25 26
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
楮实子	Broussonetiae Fructus	-
樗叶花椒	Ailanthus-like Pricklyash	Zanthoxylum ailanthoides
樗叶花椒根	Ailanthus-like Pricklyash Root	Zanthoxylum ailanthoides
樗叶花椒皮	Ailanthus-like Pricklyash Bark	Zanthoxylum ailanthoides
刺壳花椒	Spinyfruit Pricklyash	Zanthoxylum echinocarpum
大叶臭花椒	Manyspiny Pricklyash	Zanthoxylum myriacanthum
大叶花椒	Shellfish Pricklyash	Zanthoxylum dissitum
大叶花椒根	Shellfish Pricklyash Root	Zanthoxylum dissitum
飞龙掌血	AsiaticTodda lia	Toddalia asiatica
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii

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7. 相关靶点

基因靶点	靶点位置	参考文献
MAPK1	22q11.22	25900440
NFKB1	4q24	25900440

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8. 相关疾病

疾病名称

疾病类型

参考文献

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