CAS号:4429-63-4-柳叶水甘草碱 - Tabersonine-科华智慧

1. 主信息

英文名:	Tabersonine
中文名:	柳叶水甘草碱
CAS编号:	4429-63-4
化学分子式：	C₂₁H₂₄N₂O₂
化学分子量：	336.4 g/mol
SMILES：	CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC
来源：	-
结构类型：	-
其它名称或标识：	tabersonine tabersonine monoacetate

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%	560	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 49 53 0 1 0 0 0 0 0999 V2000 3.4440 -2.1551 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -3.3252 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 2.3095 1.1943 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7807 -2.1182 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 0.2367 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0490 1.4898 0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2660 1.2557 -0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8590 0.6174 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -1.0721 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 2.1366 2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 0.2240 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.2057 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -1.0626 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.7595 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 2.5739 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 3.6748 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -1.6148 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 3.6764 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 0.5234 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 1.7828 -2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -2.3217 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -2.3161 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -0.1794 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -1.5847 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -3.3051 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 2.0421 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 0.1915 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 0.2845 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 2.6068 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 2.5072 3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.6317 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 0.0341 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -0.1901 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 0.5744 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 2.6193 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 4.1987 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 4.2309 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -3.0569 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 4.5974 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 1.6048 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 1.8373 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 2.7888 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4760 -3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -3.3994 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 0.3649 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 -2.1074 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -3.0431 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -3.5947 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -4.1324 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

4.2 InChl

InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1

4.3 InChlKey

FNGGIPWAZSFKCN-ACRUOGEOSA-N

4.4 Canonical SMILES

CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

4.5 lsomeric SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.99 -1.41523 0 0
M  V30 2 C -3.26076 -1.07934 0 0
M  V30 3 C -2.56554 -1.48096 0 0
M  V30 4 C -2.56535 -0.493141 0 0
M  V30 5 C -1.71034 0.000340849 0 0
M  V30 6 C -0.85501 -0.493482 0 0
M  V30 7 C -0.855207 -1.4813 0 0
M  V30 8 C -1.71073 -1.97478 0 0
M  V30 9 N -1.50577 -2.94093 0 0
M  V30 10 C -0.523578 -3.04456 0 0
M  V30 11 C -0.121506 -2.14246 0 0
M  V30 12 C -2.24418 -3.25616 0 0
M  V30 13 C -2.95103 -2.8754 0 0
M  V30 14 C -3.09405 -2.08536 0 0
M  V30 15 C 0.85513 -1.48164 0 0
M  V30 16 C 1.71046 -1.97546 0 0
M  V30 17 C 2.56547 -1.48198 0 0
M  V30 18 C 2.56566 -0.494164 0 0
M  V30 19 C 1.71085 -0.000340951 0 0
M  V30 20 C 0.855327 -0.493823 0 0
M  V30 21 N 0 -0 0 0
M  V30 22 C -1.71027 0.987543 0 0
M  V30 23 O -0.911565 1.56775 0 0
M  V30 24 O -2.61209 1.38914 0 0
M  V30 25 C -2.71522 2.37094 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 8
M  V30 4 1 3 14
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 22
M  V30 9 1 6 21
M  V30 10 1 6 7
M  V30 11 1 7 11
M  V30 12 1 7 8
M  V30 13 1 7 15
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 9 12
M  V30 17 1 10 11
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 15 20
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 2 22 23
M  V30 28 1 22 24
M  V30 29 1 24 25
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