CAS号:145572-44-7-槐果碱 - Sophocarpine-科华智慧

1. 主信息

英文名:	Sophocarpine
中文名:	槐果碱
CAS编号:	145572-44-7
化学分子式：	C₁₅H₂₂N₂O
化学分子量：	246.35 g/mol
SMILES：	C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
来源：	-
结构类型：	-
其它名称或标识：	13,14-didehydro-matridin-15-one 13,14-didehydromatridin-15-one hydrobromide matridin-15-one, 13,14-didehydro-, monohydrobromide sophocarpine sophocarpine hydrobromide

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%	80	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%(HPLC)	563	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%(HPLC)	1920	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%(HPLC)	5760	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 40 43 0 1 0 0 0 0 0999 V2000 2.9413 2.2842 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -0.2813 0.5695 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3555 0.6472 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -0.1342 -0.7366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2378 -1.1244 -0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8920 1.2983 -0.9521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9903 -0.7833 -0.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7597 -2.5579 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.6214 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 2.3141 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 -1.6538 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 0.6612 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -2.6989 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.1151 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -1.6894 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.1034 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -1.1988 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 0.0769 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -0.3467 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -1.0479 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 1.3741 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -0.9622 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -3.2992 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -2.7956 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 2.6182 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 1.6556 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 2.1926 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 3.3391 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -1.8823 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -1.7468 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 0.5628 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 0.4270 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -3.7018 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -2.6040 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 2.4226 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 2.7644 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -1.7763 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -2.6982 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -1.9149 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.4063 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one

4.2 InChl

InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1

4.3 InChlKey

AAGFPTSOPGCENQ-JLNYLFASSA-N

4.4 Canonical SMILES

C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4

4.5 lsomeric SMILES

C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.52138 2.36681 0 0
M  V30 2 C 1.70346 2.8544 0 0
M  V30 3 C 0.861571 2.38871 0 0
M  V30 4 C 0.0379568 2.87638 0 0
M  V30 5 N -0.792213 2.41053 0 0
M  V30 6 C -0.80479 1.45743 0 0
M  V30 7 C -1.63649 0.991772 0 0
M  V30 8 C -2.45561 1.47922 0 0
M  V30 9 C -2.44303 2.43232 0 0
M  V30 10 C -1.61133 2.89798 0 0
M  V30 11 O -1.5987 3.85523 0 0
M  V30 12 C 0.0126523 0.958793 0 0
M  V30 13 C 0.848994 1.43561 0 0
M  V30 14 N 1.67815 0.936815 0 0
M  V30 15 C 2.5088 1.4137 0 0
M  V30 16 C 1.6655 -0.021978 0 0
M  V30 17 C 0.835072 -0.482129 0 0
M  V30 18 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 15
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 3 13
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 12
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 12 18
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 16 17
M  V30 21 1 17 18
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
白刺花	Vetchleaf Sophora	Sophora viciifolia
白刺花叶	Folium Sophorae davidi	-
多根乌头	Manyroot Monkshood	Aconitum karakolicum
甘肃槐树	Thickfruit Sophora	Sophora pachycarpa
胡芦巴	Trigonellae Semen	-
槐花	flower bud of Japanese pagodatree	flos Sophorae
槐角	pod of Japanese pagodatree	fructus Sophorae
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
苦豆草	Herba Sophorae alopecuroidis	-
苦豆子	Foxtail-like Sophora	Sophora alopecuroides

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	26945965
CTNNB1	3p22.1	26945965
GSK3B	3q13.33	26945965
ITK	5q33.3	26945965
MAPK14	6p21.31	28571917
MIR21	17q23.1	28571917
NFKB1	4q24	29130485
PTEN	10q23.31	28571917
TGFB1	19q13.2	26945965

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8. 相关疾病

疾病名称	疾病类型	参考文献
Head and Neck Neoplasms	group	28571917
Liver neoplasms	group	26945965

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