CAS号:2810-21-1-(+)-千金藤碱 - Stepharine-科华智慧

1. 主信息

英文名:	Stepharine
中文名:	(+)-千金藤碱
CAS编号:	2810-21-1
化学分子式：	C₁₈H₁₉NO₃
化学分子量：	297.3 g/mol
SMILES：	COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	stepharine stepharine monohydrochloride stepharine tosylate

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥97%	2560	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 41 44 0 1 0 0 0 0 0999 V2000 -0.8097 -2.1483 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -3.2618 0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 0.1342 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 3.0707 -0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 0.9167 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 2.2798 0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3354 2.2615 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 0.8185 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 0.0329 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.2953 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 1.2449 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 2.7302 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 1.0804 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 0.4451 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -1.3462 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -1.0931 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -1.9052 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 0.8305 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 0.1905 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 0.3657 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -3.0278 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -3.9144 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 2.5922 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 3.1487 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 2.2773 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 4.0629 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 0.9983 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 1.1071 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 2.9812 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 3.3598 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 1.4208 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 0.2979 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -1.5519 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 0.9619 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -0.1495 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -3.1216 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -2.6428 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -4.0200 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -4.9892 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -3.5679 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -3.7385 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

4.2 InChl

InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3

4.3 InChlKey

OGJKMZVUJJYWKO-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0440778 -1.77186 0 0
M  V30 2 O -0.804791 -1.39395 0 0
M  V30 3 C -0.804819 -0.464755 0 0
M  V30 4 C -1.60951 -0.000139414 0 0
M  V30 5 C -1.60966 0.929393 0 0
M  V30 6 C -0.804561 1.39399 0 0
M  V30 7 C -0.804872 2.32324 0 0
M  V30 8 C -1.60956 2.78786 0 0
M  V30 9 C -2.41435 1.39401 0 0
M  V30 10 C -2.41435 0.416116 0 0
M  V30 11 C -3.26123 -0.0728313 0 0
M  V30 12 C -4.10811 0.416116 0 0
M  V30 13 O -4.95499 -0.0728313 0 0
M  V30 14 C -4.10811 1.39401 0 0
M  V30 15 C -3.26123 1.88296 0 0
M  V30 16 N 0.00022604 2.78784 0 0
M  V30 17 C 0.804916 2.32322 0 0
M  V30 18 C 0.804787 1.39385 0 0
M  V30 19 C 0.00012901 0.929372 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O -2.41418 -0.464789 0 0
M  V30 22 C -2.31699 -1.38888 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 20
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 1 5 9
M  V30 8 2 5 6
M  V30 9 1 6 19
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 16
M  V30 13 1 8 9
M  V30 14 1 9 15
M  V30 15 1 9 10
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 2 12 13
M  V30 19 1 12 14
M  V30 20 2 14 15
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 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
百部	Root of Japanese Stemo	Radix Stemoe
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
臭梧桐	Glorybower leaf, Clerodendron leaf	Folium Clerodentri trichotomi
川楝子	Szechwan Chiberry Fruit	Fructus Meliae Toosendan
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
地枫皮	Difengpi Bark	Cortex Illicii
杜仲叶	Eucommiae Folium	-
翻白草	all-grass of discolor cinquefoil	Herba Potentillae Discoloris
防己	Root of Fourstamen Stephania	Radix Stephaniae Tetrandrae

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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