CAS号:476-70-0-波尔定碱 - Boldine-科华智慧

1. 主信息

英文名:	Boldine
中文名:	波尔定碱
CAS编号:	476-70-0
化学分子式：	C₁₉H₂₁NO₄
化学分子量：	327.4 g/mol
SMILES：	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
来源：	乌药
结构类型：	-
其它名称或标识：	boldine

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	5mg	HPLC≥98%	350	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 1 0 0 0 0 0999 V2000 0.5478 2.8277 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 4.0147 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 0.4095 0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -2.2252 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -2.3180 -0.2740 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.5911 -1.6726 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6540 -0.1422 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -2.1469 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 0.5138 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -1.7314 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 0.6051 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 -0.2720 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -1.4578 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -0.1064 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 2.0086 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 1.9109 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.7681 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 2.6537 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -2.1544 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 0.4954 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -0.2092 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -1.5310 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 3.2016 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 1.0942 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -1.9343 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -1.9414 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -3.2276 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 -1.8120 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 -2.2642 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 0.1824 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -0.2207 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 2.4124 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -4.0258 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -4.2659 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 -4.2061 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -3.1891 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 1.5005 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 4.2803 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 2.3227 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 3.7198 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 3.8842 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 -1.6563 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 1.9211 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 0.4091 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 1.5029 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

4.3 InChlKey

LZJRNLRASBVRRX-ZDUSSCGKSA-N

4.4 Canonical SMILES

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O

4.5 lsomeric SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.42394 -2.29256 0 0
M  V30 2 N 2.41422 -1.36858 0 0
M  V30 3 C 3.20736 -0.905202 0 0
M  V30 4 C 3.20335 0.0124503 0 0
M  V30 5 C 2.4004 0.476037 0 0
M  V30 6 C 2.39363 1.39843 0 0
M  V30 7 C 1.59637 1.85226 0 0
M  V30 8 C 0.803228 1.38889 0 0
M  V30 9 C 0.797876 0.466142 0 0
M  V30 10 C 1.60726 0.0126621 0 0
M  V30 11 C 1.6076 -0.919833 0 0
M  V30 12 C 0.809726 -1.38597 0 0
M  V30 13 C 0.0170401 -0.929093 0 0
M  V30 14 C -0.779058 -1.4084 0 0
M  V30 15 C -1.5922 -0.958608 0 0
M  V30 16 C -1.60924 -0.0295144 0 0
M  V30 17 C -0.813138 0.449789 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O -2.41654 0.417048 0 0
M  V30 20 C -2.43346 1.33947 0 0
M  V30 21 O -2.38258 -1.43447 0 0
M  V30 22 O 0.00786701 1.84844 0 0
M  V30 23 C -0.787796 1.38941 0 0
M  V30 24 O 1.59118 2.77586 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 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 24
M  V30 11 1 8 9
M  V30 12 1 8 22
M  V30 13 1 9 18
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 21
M  V30 23 1 16 17
M  V30 24 1 16 19
M  V30 25 2 17 18
M  V30 26 1 19 20
M  V30 27 1 22 23
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
潺槁木姜子	Gluey Litse	Litsea glutinosa
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
美洲檫木	Sassafras	Sassafras albidum
泥沼木姜子	Sloughy Litse	Litsea turfosa
乌药	Combined Spicebush Root	Radix Linderae
月桂树叶木姜子	Laurelleaf Litse	Litsea laurifolia
舟山新木姜子	Sericeous Newlitse	Neolitsea sericea

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7. 相关靶点

基因靶点	靶点位置	参考文献
AGTR1	3q24	23992296
BMP4	14q22.2	23992296
NOS3	7q36.1	23992296
ROS1	6q22.1	23992296

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8. 相关疾病

疾病名称

疾病类型

参考文献

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