CAS号:754919-24-9-N-甲基荷叶碱 - N-Methylnuciferine-科华智慧

1. 主信息

英文名:	N-Methylnuciferine
中文名:	N-甲基荷叶碱
CAS编号:	754919-24-9
化学分子式：	C₂₀H₂₄NO₂+
化学分子量：	310.4 g/mol
SMILES：	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC)C
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%	640	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 50 0 1 0 0 0 0 0999 V2000 3.0223 -0.2128 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 2.4684 0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1381 0.9011 0.0445 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9173 -0.0092 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9172 2.2556 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 0.6584 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -1.3307 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 2.9465 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 2.0610 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.0965 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 0.3037 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -0.1595 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -2.2183 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -1.6347 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 2.6521 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.4735 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 1.8632 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -3.6115 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -2.4969 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -4.4404 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -3.8834 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.4794 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 2.7968 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -0.2322 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 2.8759 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 2.0538 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -1.8632 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 -1.1573 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 3.3348 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 3.8139 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 0.1636 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 1.3651 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 1.8911 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -0.6355 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 1.0164 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.1360 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 3.7350 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -4.0552 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -2.1373 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -5.5176 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -4.5266 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 0.4457 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -1.1469 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.9728 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 3.2612 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 3.5089 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 1.8954 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M CHG 1 3 1

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1/t16-/m1/s1

4.3 InChlKey

NJSAZXBJMATEKS-MRXNPFEDSA-N

4.4 Canonical SMILES

C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC)C

4.5 lsomeric SMILES

C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.41719 -2.28639 0 0
M  V30 2 N 2.40749 -1.36476 0 0 CHG=1
M  V30 3 C 3.19842 -0.90268 0 0
M  V30 4 C 3.19443 0.0124156 0 0
M  V30 5 C 2.39371 0.474711 0 0
M  V30 6 C 2.38696 1.39453 0 0
M  V30 7 C 1.59192 1.8471 0 0
M  V30 8 C 0.800991 1.38502 0 0
M  V30 9 C 0.795653 0.464843 0 0
M  V30 10 C 1.60278 0.0126269 0 0
M  V30 11 C 1.60312 -0.917271 0 0
M  V30 12 C 0.80747 -1.38211 0 0
M  V30 13 C 0.0169927 -0.926505 0 0
M  V30 14 C -0.776888 -1.40447 0 0
M  V30 15 C -1.58776 -0.955937 0 0
M  V30 16 C -1.60475 -0.0294322 0 0
M  V30 17 C -0.810873 0.448536 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O 0.00784509 1.84329 0 0
M  V30 20 C -0.640092 1.19578 0 0
M  V30 21 O 1.59222 2.76193 0 0
M  V30 22 C 0.708646 2.99899 0 0
M  V30 23 C 3.21204 -1.81236 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 19
M  V30 14 1 9 18
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 16 17
M  V30 24 2 17 18
M  V30 25 1 19 20
M  V30 26 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

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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