CAS号:596-55-4-α-玉柏碱 - alpha-Obscurine-科华智慧

1. 主信息

英文名:	alpha-Obscurine
中文名:	α-玉柏碱
CAS编号:	596-55-4
化学分子式：	C₁₇H₂₆N₂O
化学分子量：	274.4 g/mol
SMILES：	CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4C
来源：	-
结构类型：	-
其它名称或标识：	-

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%	3840	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 46 49 0 1 0 0 0 0 0999 V2000 -4.6627 0.5905 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 1.4110 1.1245 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6059 -0.0402 -0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 0.1985 0.4468 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6322 -0.0236 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9390 -1.1949 -1.6666 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1882 -1.1080 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -2.3913 0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1287 -2.4912 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 0.3165 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 1.2409 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -0.8788 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.1683 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 2.4111 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 2.6057 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 0.9779 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -3.6295 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 1.2339 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.5338 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 0.4059 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.3117 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -1.3562 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -1.0143 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -1.2535 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -2.3798 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -3.3212 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -2.7477 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 1.5233 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.0527 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -1.8110 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -0.2524 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 2.2402 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 3.3224 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.4621 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 2.9000 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.7584 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 2.0648 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 -3.5788 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -4.5393 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -3.7235 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 0.8676 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 0.5479 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 2.1786 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -0.2890 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 1.2426 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -0.4490 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 25 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 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one

4.2 InChl

InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1

4.3 InChlKey

HXJHQEWSHQXRPH-IPJQOSJUSA-N

4.4 Canonical SMILES

CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4C

4.5 lsomeric SMILES

C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.57649 -1.57637 0 0
M  V30 2 C 1.12129 -0.788026 0 0
M  V30 3 C 1.12121 0.122387 0 0
M  V30 4 C 1.57632 0.910487 0 0
M  V30 5 C 2.48661 0.910789 0 0
M  V30 6 C 2.48669 0.000376438 0 0
M  V30 7 C 1.69825 0.455583 0 0
M  V30 8 C 0.909814 0.000376438 0 0
M  V30 9 C 0.909814 -0.910036 0 0
M  V30 10 C 1.69825 -1.36524 0 0
M  V30 11 O 1.69825 -2.27555 0 0
M  V30 12 N 2.48669 -0.910036 0 0
M  V30 13 C 0.788182 0.455405 0 0
M  V30 14 C 0.332851 -0.33282 0 0
M  V30 15 C 0.78788 1.36569 0 0
M  V30 16 C -0.000603422 1.82058 0 0
M  V30 17 C -0.788785 1.36517 0 0
M  V30 18 C -0.788483 0.454883 0 0
M  V30 19 N -0 -0 0 0
M  V30 20 C 0.000301717 -0.910307 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 15
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 13
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 1 13 19
M  V30 17 1 13 14
M  V30 18 1 13 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 19 20
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
过江龙	Complanate Clubmoss	Lycopodium complanatum
黄根树	Yellowroot	Xanthorhiza simplicissima
匍匐十大功劳	Creeping Mahonia	Mahonia repens
伸筋草	Common Clubmoss Herb	Herba Lycopodii
透明唐松草	Lucid Meadowrue	Thalictrum lucidum
小接筋草	Selago-like Climbing Fern	Huperzia selago [Syn. Lycopodium selago ]
走稳唐松草	Rugose Meadowrue	Thalictrum rugosum

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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