CAS号:60-70-8-藜芦胺 - Veratramine-科华智慧

1. 主信息

英文名:	Veratramine
中文名:	藜芦胺
CAS编号:	60-70-8
化学分子式：	C₂₇H₃₉NO₂
化学分子量：	409.6 g/mol
SMILES：	CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
来源：	藜芦
结构类型：	哌啶类生物碱
其它名称或标识：	5-methyl-2-(1-(2,3,4,6,6a,11,11a,11b-octahydro- 3-hydroxy-10,11b-dimethyl-1H-benzo(a)fluoren-9- yl)ethyl)piperidin-3-ol veratramin veratramine

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	10mg	HPLC≥98%	240	点击购买	2-8℃	现货	-
科华智慧	100mg	≥98%	364	点击购买	2-8℃	现货	-
科华智慧	250mg	≥98%	608	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	1504	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	150	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 69 73 0 1 0 0 0 0 0999 V2000 -8.2581 0.7623 -0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -1.2047 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 0.5155 0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 0.0982 -0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9854 0.6347 0.2202 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0426 -0.9331 0.8024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 1.0847 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 -0.5621 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 1.3737 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -2.1748 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -1.0359 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 0.1334 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 1.6052 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -0.2908 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 1.6829 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -1.8012 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 0.4183 -0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0149 0.3134 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -2.0439 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.7053 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -0.5721 -1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5923 -1.8742 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -0.5738 -0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3861 1.5631 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 -0.4534 -0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2911 0.9978 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 1.7336 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7013 -1.6553 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 1.0240 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4758 1.9397 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.4358 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -0.5159 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 1.5522 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.8455 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 0.7619 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 2.3088 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -2.8120 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 -2.7743 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 1.1416 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 2.5039 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8661 1.9470 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -1.2160 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 0.3163 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 2.4342 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 2.1391 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 -2.6096 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8701 -0.2651 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -2.9417 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 0.3684 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -1.5137 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -2.6695 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 2.2946 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.0681 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 1.3428 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -0.8923 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5916 1.2062 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 1.5250 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 1.0407 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 2.7322 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 0.1888 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -2.5991 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.3399 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -1.8684 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 0.2149 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 1.7454 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 0.9836 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1574 2.5151 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 2.4921 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -1.1057 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 56 1 0 0 0 0 2 25 1 0 0 0 0 2 69 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 3 60 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 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 49 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol

4.2 InChl

InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

4.3 InChlKey

MALFODICFSIXPO-KFKQDBFTSA-N

4.4 Canonical SMILES

CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O

4.5 lsomeric SMILES

C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.79042 -3.88183 0 0
M  V30 2 C -3.68818 -2.91118 0 0
M  V30 3 C -4.47766 -2.33731 0 0
M  V30 4 C -4.37541 -1.36667 0 0
M  V30 5 C -3.48369 -0.969893 0 0
M  V30 6 N -2.69421 -1.54376 0 0
M  V30 7 C -2.79645 -2.51441 0 0
M  V30 8 C -3.38145 0.000750618 0 0
M  V30 9 C -4.17093 0.574619 0 0
M  V30 10 C -2.53608 0.488564 0 0
M  V30 11 C -1.69095 0.000336986 0 0
M  V30 12 C -0.845126 0.488227 0 0
M  V30 13 C -0.844932 1.46485 0 0
M  V30 14 C -1.69057 1.95308 0 0
M  V30 15 C -2.53589 1.46519 0 0
M  V30 16 C 0.846023 1.46451 0 0
M  V30 17 C 1.69185 1.9524 0 0
M  V30 18 C 2.53698 1.46418 0 0
M  V30 19 C 2.53678 0.487553 0 0
M  V30 20 C 3.38197 -0.000571666 0 0
M  V30 21 C 3.38183 -0.976586 0 0
M  V30 22 C 2.53651 -1.46448 0 0
M  V30 23 C 1.69133 -0.976351 0 0
M  V30 24 C 1.69146 -0.000337087 0 0
M  V30 25 C 0.845828 0.48789 0 0
M  V30 26 C 0 0 0 0
M  V30 27 C 0.825367 -0.500217 0 0
M  V30 28 O 4.26856 -1.4887 0 0
M  V30 29 C -1.69128 -0.999663 0 0
M  V30 30 O -5.16489 -0.792801 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 30
M  V30 7 1 5 6
M  V30 8 1 5 8
M  V30 9 1 6 7
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 29
M  V30 16 1 12 26
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 16
M  V30 20 2 14 15
M  V30 21 1 16 25
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 27
M  V30 34 1 25 26
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
八角茴香	Chinese Star Anise	Fructus Anisi Stellati
毛叶藜芦	Largeflower Falsehellebore	Veratrum grandiflorum

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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