CAS号:4090-18-0-青风藤碱 - Salutaridine, (-)--科华智慧

1. 主信息

英文名:	Salutaridine, (-)-
中文名:	青风藤碱
CAS编号:	4090-18-0
化学分子式：	C₁₉H₂₁NO₄
化学分子量：	327.4 g/mol
SMILES：	CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
来源：	-
结构类型：	托品烷类生物碱
其它名称或标识：	salutaridine salutaridine, (+-)-isomer salutaridine, (9alpha,13alpha)-isomer sinoacutine

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%	800	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	1280	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 1.4396 -1.9611 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -2.8454 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -2.1029 -0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -1.0806 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 3.0947 0.7906 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.5612 0.1616 0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8799 2.4176 -0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4644 1.0415 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 0.8987 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.0434 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 2.2381 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 2.3510 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 1.0523 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.1880 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 0.6542 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.0067 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 4.4782 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -1.5993 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 0.9572 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.7096 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -1.0831 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -0.1061 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -3.8085 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -1.8972 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 3.0242 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 0.3684 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.9170 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 3.1526 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 2.0898 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 2.8334 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 2.3664 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -1.8591 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 1.3163 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 5.0355 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 4.5591 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 4.9873 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 1.7205 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -0.1600 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.4992 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -3.5582 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -4.7728 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -3.9186 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -1.0630 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -2.8049 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -1.7063 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 39 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 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

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

4.2 InChl

InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1

4.3 InChlKey

GVTRUVGBZQJVTF-ORAYPTAESA-N

4.4 Canonical SMILES

CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC

4.5 lsomeric SMILES

CN1CC[C@@]23C=C(C(=O)C=C2[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 C 4.12283 0.924712 0 0
M  V30 9 O 4.92255 1.38669 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 4.92299 -0.460561 0 0
M  V30 24 C 4.92321 -1.38413 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 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 23
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 2 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

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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