CAS号:23599-69-1-去甲异波尔定 - Norisoboldine-科华智慧

1. 主信息

英文名:	Norisoboldine
中文名:	去甲异波尔定
CAS编号:	23599-69-1
化学分子式：	C₁₈H₁₉NO₄
化学分子量：	313.3 g/mol
SMILES：	COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O
来源：	乌药金平木姜子山胡椒
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	norisoboldine

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%	410	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 42 45 0 1 0 0 0 0 0999 V2000 0.1528 -2.6372 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -3.1495 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.3970 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 1.2269 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 3.2092 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 2.2071 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5032 0.7723 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 2.4772 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 0.4780 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.2563 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 1.5851 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 1.4381 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 2.9077 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 0.0985 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -1.5757 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -0.8463 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -1.8670 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.8027 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -0.8354 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -0.4612 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 0.8546 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -3.9161 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 -2.1156 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.3175 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 2.4520 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 3.4783 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 4.1336 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 1.2953 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 1.7219 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 2.8778 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 3.7119 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -1.0798 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 2.8311 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -1.8637 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -3.4395 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.4568 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 -4.9256 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -3.9825 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -3.4753 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 -2.7931 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -2.7096 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -1.4324 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6aS)-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol

4.2 InChl

InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1

4.3 InChlKey

HORZNQYQXBFWNZ-LBPRGKRZSA-N

4.4 Canonical SMILES

COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O

4.5 lsomeric SMILES

COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O

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 -1.31083 2.27589 0 0
M  V30 2 O -0.831407 1.44291 0 0
M  V30 3 C -0.832702 0.481823 0 0
M  V30 4 C -1.66587 0.00272422 0 0
M  V30 5 C -1.67179 -0.968312 0 0
M  V30 6 C -0.839087 -1.45014 0 0
M  V30 7 C -0.832481 -2.42178 0 0
M  V30 8 C -1.67513 -2.89501 0 0
M  V30 9 C -2.50783 -2.41318 0 0
M  V30 10 C -3.33991 -2.89358 0 0
M  V30 11 C -4.17198 -2.41318 0 0
M  V30 12 C -4.17198 -1.45238 0 0
M  V30 13 C -3.33991 -0.971984 0 0
M  V30 14 C -2.50783 -1.45238 0 0
M  V30 15 O -5.00878 -0.969261 0 0
M  V30 16 C -5.00878 -0.00301528 0 0
M  V30 17 O -5.00878 -2.89631 0 0
M  V30 18 N 0.00519281 -2.90648 0 0
M  V30 19 C 0.842015 -2.40959 0 0
M  V30 20 C 0.847157 -1.45138 0 0
M  V30 21 C 0.00948273 -0.966677 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O -2.49946 0.488366 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 22
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 23
M  V30 7 1 5 14
M  V30 8 2 5 6
M  V30 9 1 6 21
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 18
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 11 17
M  V30 19 1 12 13
M  V30 20 1 12 15
M  V30 21 2 13 14
M  V30 22 1 15 16
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 2 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