CAS号:6873-13-8-黄柏碱 - Phellodendrine-科华智慧

1. 主信息

英文名:	Phellodendrine
中文名:	黄柏碱
CAS编号:	6873-13-8
化学分子式：	C₂₀H₂₄NO₄+
化学分子量：	342.4 g/mol
SMILES：	C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC
来源：	川黄檗
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	OB-5 compound pellodendrine phallodendrin phellodendrine

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%	360	点击购买	2-8℃	现货	-
科华智慧	1g	80%	1760	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 49 52 0 1 0 0 0 0 0999 V2000 5.8815 0.5777 0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 1.8865 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 0.0876 0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 2.5961 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 -1.7705 -0.3203 N 0 3 1 0 0 0 0 0 0 0 0 0 0.4272 -0.3876 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2517 -1.9676 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 -1.8815 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 0.7612 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -0.1678 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -1.8687 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -2.8964 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -0.6942 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8267 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 0.5700 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 0.7442 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -0.8411 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.5663 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 1.6685 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 0.9962 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.3428 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 0.2570 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 1.5130 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 1.6330 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 0.2346 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -0.3746 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -2.9479 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 -1.2031 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -2.7800 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.0440 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 1.6809 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.9513 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -2.8430 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -1.6773 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 -3.8518 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -2.7395 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -2.8709 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 1.2652 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -1.8199 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 -1.0838 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 2.6520 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 1.9104 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 2.3021 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 2.5847 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 1.7208 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 1.4061 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 -0.5317 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 1.2312 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8199 0.1071 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 42 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 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 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

(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

4.2 InChl

InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1

4.3 InChlKey

RBBVPNQTBKHOEQ-KKSFZXQISA-O

4.4 Canonical SMILES

C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC

4.5 lsomeric SMILES

C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0999004 0.758819 0 0
M  V30 2 N -0.866025 0.5 0 0 CHG=1
M  V30 3 C -1.73205 5.55112e-16 0 0
M  V30 4 C -2.59808 0.5 0 0
M  V30 5 C -2.59808 1.5 0 0
M  V30 6 C -3.4641 2 0 0
M  V30 7 C -3.4641 3 0 0
M  V30 8 C -2.59808 3.5 0 0
M  V30 9 C -1.73205 3 0 0
M  V30 10 C -1.73205 2 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 C -9.4369e-16 2 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 C 1.73205 2 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 2.59808 0.5 0 0
M  V30 17 C 1.73205 -5.55112e-17 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O 3.4641 1.55431e-15 0 0
M  V30 21 C 3.4641 -1 0 0
M  V30 22 O 3.4641 2 0 0
M  V30 23 O -2.59808 4.5 0 0
M  V30 24 O -4.33013 3.5 0 0
M  V30 25 C -4.33013 4.5 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 19
M  V30 4 1 2 3
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 24
M  V30 12 1 8 9
M  V30 13 1 8 23
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 15 22
M  V30 23 1 16 17
M  V30 24 1 16 20
M  V30 25 2 17 18
M  V30 26 1 18 19
M  V30 27 1 20 21
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

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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