CAS号:115-53-7-青藤碱 - Sinomenine-科华智慧

1. 主信息

英文名:	Sinomenine
中文名:	青藤碱
CAS编号:	115-53-7
化学分子式：	C₁₉H₂₃NO₄
化学分子量：	329.4 g/mol
SMILES：	CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC
来源：	皱皮木瓜蝙蝠葛风龙齿叶地不容小花地不容
结构类型：	托品烷类生物碱
其它名称或标识：	4-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en- 6-one cocculine cucoline cucoline hydrochloride cucoline, hydrochloride

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	HPLC≥98%	1120	点击购买	2-8℃	现货	-
科华智慧	10g	98%	4000	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 47 50 0 1 0 0 0 0 0999 V2000 -1.9701 3.3443 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 0.5688 -1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 3.3802 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.3817 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -2.6852 -0.3231 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6991 -0.2150 -1.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0539 -0.2373 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -1.5168 0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6839 -1.4517 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.3388 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 1.0847 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -1.4810 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -2.7651 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -0.9517 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 1.0388 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 2.3120 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 2.2128 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.0926 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -3.9537 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -1.0664 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.0352 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.6085 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 3.4633 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.5728 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.2938 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -1.5345 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -1.5241 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -1.3427 -2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.0938 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.2019 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -2.4714 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -0.8262 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -3.5551 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -3.0506 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 0.9897 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -4.2674 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -4.7464 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -3.8968 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -1.5231 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -0.7119 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 0.8854 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 4.3860 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 3.5291 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 2.6267 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -0.9831 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -1.3820 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -0.0686 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 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 20 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 18 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

4.2 InChl

InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1

4.3 InChlKey

INYYVPJSBIVGPH-QHRIQVFBSA-N

4.4 Canonical SMILES

CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC

4.5 lsomeric SMILES

CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC

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 3.07749 -0.0979801 0 0
M  V30 2 N 2.18543 -0.337326 0 0
M  V30 3 C 2.18564 -1.261 0 0
M  V30 4 C 2.98542 -0.7989 0 0
M  V30 5 C 2.52319 0.000656378 0 0
M  V30 6 C 3.32323 -0.460993 0 0
M  V30 7 C 4.12305 0.00103497 0 0
M  V30 8 O 4.92299 -0.460561 0 0
M  V30 9 C 4.12283 0.924712 0 0
M  V30 10 C 3.32279 1.38636 0 0
M  V30 11 C 2.52297 0.924334 0 0
M  V30 12 C 1.72341 0.462104 0 0
M  V30 13 C 0.799863 0.462104 0 0
M  V30 14 C 0.800081 -0.461574 0 0
M  V30 15 C 1.59986 0.000530265 0 0
M  V30 16 C 1.59955 0.924208 0 0
M  V30 17 C 0.799469 1.38578 0 0
M  V30 18 C -0.000306149 0.923677 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O 0.799163 2.30935 0 0
M  V30 21 C 1.59885 2.7714 0 0
M  V30 22 O 2.39923 1.38626 0 0
M  V30 23 O 4.92255 1.38669 0 0
M  V30 24 C 4.92233 2.31026 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 11
M  V30 7 1 5 15
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 9 23
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 22
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 2 18 19
M  V30 26 1 20 21
M  V30 27 1 23 24
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
蝙蝠葛	Asiatic Moonseed	Menispermum dauricum
蝙蝠葛根	Asiatic Moonseed Root	Menispermum dauricum
菊花黄连	Yellowflower Corydalis	Corydalis pallida
青风藤	Caulis Sinomenii	-
血散薯	Diels Stephania	Stephania dielsiana
紫花鱼灯草	Incised Corydalis	Corydalis incisa

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7. 相关靶点

基因靶点	靶点位置	参考文献
CRYAB	11q23.1	27724964
CXCL8	4q13.3	30797069
CXCR1	2q35	30797069
DRD2	11q23.2	27724964
FOS	14q24.3	30797069
IL18	11q23.1	29776417
IL1B	2q14.1	29776417
IL6	7p15.3	29776417
KEAP1	19p13.2	26795599
NFATC1	18q23	30797069

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	26795599
Brain Edema	phenotype	27724964
Brain Ischemia	disease	21585344
Cerebral Infarction	disease	27724964
Encephalitis	disease	27724964
Epilepsy	disease	29776417
Hypoxia	phenotype	27724964
Infarction, Middle Cerebral Artery	disease	27724964
Inflammation	phenotype	26795599
Mammary Neoplasms, Experimental	phenotype	30797069

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