CAS号:54081-47-9-新落新妇苷 - Neoastilbin-科华智慧

1. 主信息

英文名:	Neoastilbin
中文名:	新落新妇苷
CAS编号:	54081-47-9
化学分子式：	C₂₁H₂₂O₁₁
化学分子量：	450.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
来源：	土茯苓
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	neoastilbin

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%	1440	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 54 57 0 1 0 0 0 0 0999 V2000 2.1545 1.0954 -1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 1.0742 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 3.7717 1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 3.9419 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 1.2350 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -1.5005 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 2.5787 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 2.8395 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8146 -1.1579 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -3.7235 -2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -4.6013 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 2.6249 0.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8657 3.0604 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0185 1.7504 0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1982 1.8559 -0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2474 0.6000 -0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6042 0.4205 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9073 -0.8504 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1318 -0.2155 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 1.3584 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -1.8544 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 0.7107 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6818 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 1.4793 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -2.3358 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -2.2927 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 -1.3093 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 0.8467 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -0.5448 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -3.2594 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -3.2165 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.6998 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 2.0768 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 3.6165 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 2.3654 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 2.2404 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -0.0847 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 0.1925 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.5996 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 0.4227 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -0.7195 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -0.9753 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.4545 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 3.4260 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 0.8125 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -2.0089 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -1.9246 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 -2.3942 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 1.4380 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -3.5506 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 3.1703 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 -2.1206 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -4.3497 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -4.7881 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1

4.3 InChlKey

ZROGCCBNZBKLEL-MFSALPCASA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 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 -5.19615 -3 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -3.4641 -2 0 0
M  V30 7 O -3.4641 -3 0 0
M  V30 8 O -2.59808 -1.5 0 0
M  V30 9 C -1.73205 -2 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 O 6.95882e-16 -2 0 0
M  V30 12 C 1.04382e-15 -3 0 0
M  V30 13 C 0.866025 -3.5 0 0
M  V30 14 C 0.866025 -4.5 0 0
M  V30 15 C 4.40424e-15 -5 0 0
M  V30 16 C -0.866025 -4.5 0 0
M  V30 17 C -0.866025 -3.5 0 0
M  V30 18 C -1.73205 -3 0 0
M  V30 19 O -2.59808 -3.5 0 0
M  V30 20 O -1.73205 -5 0 0
M  V30 21 O 1.73205 -5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C -1.73205 -1.16573e-15 0 0
M  V30 24 C -1.73205 1 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 C -7.9203e-16 1 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -4.33013 -0.5 0 0
M  V30 31 O -6.06218 -1.5 0 0
M  V30 32 O -6.06218 -3.5 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 3 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 20
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 28
M  V30 35 2 26 27
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
土茯苓	Glabrous Greenbrier Rhizome	Rhizoma Smilacis Glabrae

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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