CAS号:38763-29-0-甲基黄连碱 - Worenine-科华智慧

1. 主信息

英文名:	Worenine
中文名:	甲基黄连碱
CAS编号:	38763-29-0
化学分子式：	C₂₀H₁₆NO₄+
化学分子量：	334.3 g/mol
SMILES：	CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
来源：	-
结构类型：	-
其它名称或标识：	worenine

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 41 46 0 0 0 0 0 0 0999 V2000 4.5589 -2.2680 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -0.3949 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9319 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 0.3471 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.6961 -0.2179 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3947 0.4153 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 2.8293 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 2.6582 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 0.2251 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 1.3221 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -0.6256 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -0.3637 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 0.9731 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 1.9714 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -1.0213 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 1.1743 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.1340 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -0.0676 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -1.3955 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.0330 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7175 1.2740 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -1.0632 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 0.2355 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -1.7919 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3642 -1.0309 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 3.7684 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 2.8244 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 2.6974 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 3.4711 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 3.0143 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -1.8814 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 2.0121 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.4478 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -2.6373 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -2.0750 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -2.5432 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 2.2939 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -2.3775 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 -1.9481 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 -1.1157 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9723 -1.3302 -0.7701 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 18 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 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 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 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 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

24-methyl-5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene

4.2 InChl

InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1

4.3 InChlKey

LCXREBMNASQAOC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.80599 1.47815 0 0
M  V30 2 C -2.80599 2.47815 0 0
M  V30 3 C -1.93996 2.97815 0 0
M  V30 4 C -1.07394 2.47815 0 0
M  V30 5 C -1.07394 1.47815 0 0
M  V30 6 C -0.207912 0.978148 0 0
M  V30 7 C 0.658114 1.47815 0 0
M  V30 8 C 0.658114 2.47815 0 0
M  V30 9 C -0.207912 2.97815 0 0
M  V30 10 C -0.207912 3.97815 0 0
M  V30 11 C -1.07394 4.47815 0 0
M  V30 12 N -1.93996 3.97815 0 0 CHG=1
M  V30 13 C -2.80599 4.47815 0 0
M  V30 14 C -3.67201 3.97815 0 0
M  V30 15 C -4.53804 4.47815 0 0
M  V30 16 C -5.40406 3.97815 0 0
M  V30 17 C -5.40406 2.97815 0 0
M  V30 18 C -4.53804 2.47815 0 0
M  V30 19 C -3.67201 2.97815 0 0
M  V30 20 O -6.35512 2.66913 0 0
M  V30 21 C -6.94291 3.47815 0 0
M  V30 22 O -6.35512 4.28716 0 0
M  V30 23 O 1.40126 0.809017 0 0
M  V30 24 C 0.994522 -0.104528 0 0
M  V30 25 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 2 2 3
M  V30 4 1 3 12
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 6 25
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 7 23
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 16 22
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 1 17 20
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 24 25
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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白屈菜	Chelidonii Herba	-
东方狗脊	Oriental Chain Fern	Woodwardia orientalis
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
广藿香	Pogostemon Cablin (Blanco) Benth.	-
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
黄柏	Phellodendron bark	Cortex Phellodendri
黄连	rhizome of Chinese Goldthread	Rhizoma Coptidis
菊花黄连	Yellowflower Corydalis	Corydalis pallida
紫花鱼灯草	Incised Corydalis	Corydalis incisa

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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