CAS号:80358-06-1-丁内未利葡萄糖苷 - Tinnevellin glucoside-科华智慧

1. 主信息

英文名:	Tinnevellin glucoside
中文名:	丁内未利葡萄糖苷
CAS编号:	80358-06-1
化学分子式：	C₂₀H₂₄O₉
化学分子量：	408.4 g/mol
SMILES：	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)OC3C(C(C(C(O3)CO)O)O)O
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%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 53 55 0 1 0 0 0 0 0999 V2000 -3.2886 0.6025 0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -1.0552 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -2.1929 -0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 0.5591 -1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -2.9160 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 3.3059 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 2.5253 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 2.0028 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 0.4018 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -1.2985 -0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4775 0.1124 -0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8191 -1.7269 0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2934 1.0819 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7384 -0.6460 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7095 2.4700 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -0.6262 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.5574 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.1336 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 0.2522 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 0.7344 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 1.1733 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -2.0545 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 0.6761 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -1.6157 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -0.2529 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 -2.6342 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 0.2025 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 0.4438 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 3.1659 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 -1.3695 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 0.0906 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -1.9709 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 1.1858 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -0.5406 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1084 2.4418 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 2.9165 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8536 -1.8862 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 0.5887 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.7192 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -2.6190 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 2.9069 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 1.4679 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 -3.1215 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -2.5052 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -3.6558 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 -2.5525 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 2.1361 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 1.4912 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 0.2270 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 -0.2134 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 2.6169 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 4.1676 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 3.2613 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 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 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[1-hydroxy-8-methoxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

4.2 InChl

InChI=1S/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1

4.3 InChlKey

FEZDDTIDMGTSLT-CZNQJBLBSA-N

4.4 Canonical SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 4.5 0 0
M  V30 2 C -4.33013 3.5 0 0
M  V30 3 C -3.4641 3 0 0
M  V30 4 C -3.4641 2 0 0
M  V30 5 C -2.59808 1.5 0 0
M  V30 6 C -2.59808 0.5 0 0
M  V30 7 C -3.4641 -1.16573e-15 0 0
M  V30 8 C -4.33013 0.5 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 C -5.19615 2 0 0
M  V30 11 C -5.19615 3 0 0
M  V30 12 C -6.06218 3.5 0 0
M  V30 13 O -6.06218 4.5 0 0
M  V30 14 C -6.9282 3 0 0
M  V30 15 O -6.06218 1.5 0 0
M  V30 16 O -5.19615 -2.52576e-15 0 0
M  V30 17 C -6.06218 0.5 0 0
M  V30 18 O -1.73205 -6.93889e-16 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -1.29562e-15 2 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 0.866025 0.5 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C 1.73205 1.36002e-15 0 0
M  V30 26 O 2.59808 0.5 0 0
M  V30 27 O 1.73205 2 0 0
M  V30 28 O -1.49934e-15 3 0 0
M  V30 29 O -1.73205 2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 18
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 16
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 15
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 1 16 17
M  V30 20 1 18 19
M  V30 21 1 19 24
M  V30 22 1 19 20
M  V30 23 1 20 21
M  V30 24 1 20 29
M  V30 25 1 21 22
M  V30 26 1 21 28
M  V30 27 1 22 23
M  V30 28 1 22 27
M  V30 29 1 23 24
M  V30 30 1 23 25
M  V30 31 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

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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