CAS号:23141-27-7-喜果苷 - Vincosamide-科华智慧

1. 主信息

英文名:	Vincosamide
中文名:	喜果苷
CAS编号:	23141-27-7
化学分子式：	C₂₆H₃₀N₂O₈
化学分子量：	498.5 g/mol
SMILES：	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
来源：	钩藤
结构类型：	吲哚类生物碱
其它名称或标识：	vincosamide

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	1mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	2240	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 66 71 0 1 0 0 0 0 0999 V2000 -2.1873 0.3179 -1.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 0.2358 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 0.8884 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -2.2685 -2.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 -2.2338 1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 -2.0037 2.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1353 -0.7362 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 2.4221 -1.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -1.4055 -0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 0.5128 1.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 0.3210 0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5059 -0.5659 0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6689 0.7098 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 1.5267 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0167 -0.5564 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.2549 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -2.3377 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 1.0377 -0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9960 -0.7145 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -1.4919 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -1.6093 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -0.4911 -1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -0.1812 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 2.6495 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 -0.2257 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8679 0.5856 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 -1.0641 1.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9762 -1.4748 1.3179 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8425 -0.2770 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2118 0.4934 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5650 -0.2758 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 1.2639 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 3.8893 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 1.7587 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5286 0.3989 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1605 1.1565 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -0.2880 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -1.1809 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 1.3124 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 1.3232 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 1.9088 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -2.8931 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -3.0676 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.9160 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -1.0043 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5473 -2.3410 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -1.0623 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 0.9681 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.4414 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 -0.8504 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 -0.5165 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -2.2778 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9666 0.3762 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1709 -0.1270 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -0.8631 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 1.8531 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 2.4474 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0214 1.5369 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 4.6554 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 4.1619 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5761 0.3296 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -2.7350 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9255 1.6719 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3956 -1.3173 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7334 0.0297 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4403 2.6146 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 62 1 0 0 0 0 6 28 1 0 0 0 0 6 64 1 0 0 0 0 7 29 1 0 0 0 0 7 65 1 0 0 0 0 8 34 1 0 0 0 0 8 66 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 31 2 0 0 0 0 24 33 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 32 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 34 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 36 1 0 0 0 0 32 56 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one

4.2 InChl

InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1

4.3 InChlKey

LBRPLJCNRZUXLS-AZVRXDBZSA-N

4.4 Canonical SMILES

C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4

4.5 lsomeric SMILES

C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.46432 -0.552537 0 0
M  V30 2 C -3.34029 -0.0466522 0 0
M  V30 3 C -3.34017 0.964906 0 0
M  V30 4 C -2.50512 1.44689 0 0
M  V30 5 C -1.67018 0.964704 0 0
M  V30 6 C -0.835129 1.44669 0 0
M  V30 7 C 0.000116713 0.964169 0 0
M  V30 8 C 0.835662 1.4465 0 0
M  V30 9 C 0.835528 2.41111 0 0
M  V30 10 C 0.000533626 2.89319 0 0
M  V30 11 N -0.835012 2.41086 0 0
M  V30 12 C -1.66995 2.89304 0 0
M  V30 13 O -1.66983 3.9046 0 0
M  V30 14 C -2.505 2.41106 0 0
M  V30 15 C -3.33994 2.89324 0 0
M  V30 16 O -4.17499 2.41126 0 0
M  V30 17 C -4.17511 1.44709 0 0
M  V30 18 O -5.0512 0.941419 0 0
M  V30 19 C -5.05133 -0.0701399 0 0
M  V30 20 C -5.92742 -0.575813 0 0
M  V30 21 C -5.92755 -1.58737 0 0
M  V30 22 C -5.05157 -2.09326 0 0
M  V30 23 C -4.17547 -1.58758 0 0
M  V30 24 O -4.17535 -0.576025 0 0
M  V30 25 C -3.2995 -2.09347 0 0
M  V30 26 O -3.29962 -3.10503 0 0
M  V30 27 O -5.05169 -3.10482 0 0
M  V30 28 O -6.80364 -2.09304 0 0
M  V30 29 O -6.8034 -0.0699278 0 0
M  V30 30 C 1.67079 -0.000183493 0 0
M  V30 31 C 2.50604 -0.482702 0 0
M  V30 32 C 2.50592 -1.44687 0 0
M  V30 33 C 1.67037 -1.92921 0 0
M  V30 34 C 0.835379 -1.44712 0 0
M  V30 35 C 0.835245 -0.482519 0 0
M  V30 36 N 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 17
M  V30 4 1 3 4
M  V30 5 1 4 14
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 7 36
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 30
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 30 35
M  V30 36 2 30 31
M  V30 37 1 31 32
M  V30 38 2 32 33
M  V30 39 1 33 34
M  V30 40 2 34 35
M  V30 41 1 35 36
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