CAS号:3621-38-3-药根碱 - Jatrorrhizine-科华智慧

1. 主信息

英文名:	Jatrorrhizine
中文名:	药根碱
CAS编号:	3621-38-3
化学分子式：	C₂₀H₂₀NO₄+
化学分子量：	338.4 g/mol
SMILES：	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	jatrorrhizine jatrorrhizine chloride

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%	288	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 45 48 0 0 0 0 0 0 0999 V2000 4.2738 1.4442 -0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 -2.0134 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 0.4102 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 -0.8476 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.2953 -0.2475 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6518 2.5590 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 2.6262 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 0.1141 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 0.1712 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 1.3955 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 1.3450 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.0582 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 0.2055 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -1.0241 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -0.9635 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 1.4664 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 0.2598 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 -0.8873 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 0.3255 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -2.1819 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -0.8967 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -2.1168 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 2.2104 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 -2.8043 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.0342 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 2.5545 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 3.4100 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 3.5321 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 2.6698 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 2.3243 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -2.0076 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -1.9298 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 2.4195 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -3.1454 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -3.0228 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4907 1.3290 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 2.4378 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 3.1518 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 1.6769 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9073 -3.6598 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -2.2250 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -3.1765 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.0266 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 -0.9570 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -0.2608 -1.7857 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 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 36 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 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 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 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

2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

4.2 InChl

InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

4.3 InChlKey

MXTLAHSTUOXGQF-UHFFFAOYSA-O

4.4 Canonical SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)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 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -1 0 0
M  V30 2 O 5.19615 1.38778e-16 0 0
M  V30 3 C 4.33013 0.5 0 0
M  V30 4 C 3.4641 -5.55112e-17 0 0
M  V30 5 C 2.59808 0.5 0 0
M  V30 6 C 1.73205 -2.498e-16 0 0
M  V30 7 N 0.866025 0.5 0 0 CHG=1
M  V30 8 C 0.866025 1.5 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 2.59808 1.5 0 0
M  V30 11 C 3.4641 2 0 0
M  V30 12 C 4.33013 1.5 0 0
M  V30 13 C 2.88444e-16 2 0 0
M  V30 14 C 4.32667e-16 3 0 0
M  V30 15 C -0.866025 3.5 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 C -1.73205 2 0 0
M  V30 18 C -0.866025 1.5 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 C 0 0 0 0
M  V30 21 O -2.59808 3.5 0 0
M  V30 22 O -0.866025 4.5 0 0
M  V30 23 C -1.73205 5 0 0
M  V30 24 O 3.4641 -1 0 0
M  V30 25 C 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 24
M  V30 7 1 5 10
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 20
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 15 22
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 22 23
M  V30 28 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
瓣蕊唐松草	Petalformed Meadowrue	Thalictrum petaloideum
大叶唐松草	Faber Meadowrue Equivalent plant: Thalictrum acuti	Thalictrum faberi
地枫皮	Difengpi Bark	Cortex Illicii
短萼黄连	Shortsepal Goldthread	Coptis chinensis var. brevisepala
峨眉野黄连	Omei Mountain Goldthread	Coptis omeiensis
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae
功劳木	Stem of Leatherleaf Mahonia	Caulis Mahoniae
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
关黄柏	Phellodendri Amurensis Cortex	-

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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