CAS号:2115-91-5-石斛碱 - Dendrobine-科华智慧

1. 主信息

英文名:	Dendrobine
中文名:	石斛碱
CAS编号:	2115-91-5
化学分子式：	C₁₆H₂₅NO₂
化学分子量：	263.37 g/mol
SMILES：	CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C
来源：	-
结构类型：	其他生物碱类
其它名称或标识：	dendrobine dendrobine 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%	800	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 44 47 0 1 0 0 0 0 0999 V2000 -0.1451 -0.0757 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 2.1895 2.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 -1.9371 0.0327 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6528 -0.1285 -1.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0783 1.2219 -0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2538 -1.3003 -0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1517 0.1298 -0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9091 1.3089 0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6065 -0.8872 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7413 0.0558 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0377 2.2707 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 1.6006 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -0.8700 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -0.5570 -2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.2435 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -0.3917 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -2.9070 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 0.7096 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -1.6758 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.4041 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -2.0257 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -0.0647 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 2.2162 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -1.7637 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 0.2359 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 2.5209 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 3.2033 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 1.7422 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 2.0391 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 -0.4275 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -1.2436 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -0.7589 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -1.4675 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 0.2255 -3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -0.6107 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -2.4583 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -3.6832 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -3.4133 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 1.0010 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 0.3666 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 1.6029 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -1.5394 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -1.9775 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -2.5062 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

4.2 InChl

InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1

4.3 InChlKey

RYAHJFGVOCZDEI-UFFNCVEVSA-N

4.4 Canonical SMILES

CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C

4.5 lsomeric SMILES

CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.97654 -3.42144 0 0
M  V30 2 C -1.31786 -3.0414 0 0
M  V30 3 C -0.659402 -3.42181 0 0
M  V30 4 C -1.31765 -2.28094 0 0
M  V30 5 C -1.97604 -1.9004 0 0
M  V30 6 C -1.97582 -1.13996 0 0
M  V30 7 C -2.63448 -0.759688 0 0
M  V30 8 C -2.63426 0.000752018 0 0
M  V30 9 C -1.317 0.000375971 0 0
M  V30 10 C -1.31721 -0.760064 0 0
M  V30 11 C -0.658824 -1.14034 0 0
M  V30 12 C -0.659041 -1.90078 0 0
M  V30 13 O -0.659258 -2.66122 0 0
M  V30 14 C -1.97625 -2.66084 0 0
M  V30 15 O -2.57628 -3.26053 0 0
M  V30 16 N -0.000217088 -0.76044 0 0
M  V30 17 C 0 0 0 0
M  V30 18 C 0.734306 -1.18485 0 0
M  V30 19 C -1.31746 -1.60839 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 2 4
M  V30 4 1 4 12
M  V30 5 1 4 5
M  V30 6 1 5 14
M  V30 7 1 5 6
M  V30 8 1 6 10
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 17
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 19
M  V30 16 1 11 12
M  V30 17 1 11 16
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 16 17
M  V30 22 1 16 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

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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