CAS号:491-69-0-异樱花苷 - Isosakuranin-科华智慧

1. 主信息

英文名:	Isosakuranin
中文名:	异樱花苷
CAS编号:	491-69-0
化学分子式：	C₂₂H₂₄O₁₀
化学分子量：	448.4 g/mol
SMILES：	COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)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%	896	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1600	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 56 59 0 1 0 0 0 0 0999 V2000 3.6027 0.0589 -0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.7580 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 2.1330 1.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 2.7905 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 1.2663 2.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 0.3172 -3.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -0.2344 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -4.4628 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -4.1318 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1480 2.9178 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 1.9517 0.7298 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4381 1.6288 -0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6540 0.8201 1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0838 1.1730 -1.3097 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3587 0.3871 0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1838 0.7336 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.2921 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -0.6217 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1815 -2.0700 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -1.0567 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -2.3858 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -0.5155 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -2.9683 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -2.6119 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -3.1648 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 0.3248 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 1.1468 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 0.3744 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 2.0184 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 1.2461 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0897 2.0680 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 2.9174 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 2.9037 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 0.8520 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -0.0338 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 1.9808 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 1.1990 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -0.1183 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 1.5502 -3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 1.2965 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 3.4817 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 2.0254 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 -0.5136 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 -2.3623 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -2.2416 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 0.5084 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -3.2115 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 0.0376 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 1.1196 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -0.2495 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 2.6561 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 1.2355 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -4.7180 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6724 3.6510 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 3.2441 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3358 1.9472 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 48 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 8 53 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1

4.3 InChlKey

KEEWIHDTSNESJZ-ZJHVPRRPSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 10.3923 1 0 0
M  V30 2 O 9.52628 1.5 0 0
M  V30 3 C 8.66025 1 0 0
M  V30 4 C 8.66025 -1.24345e-14 0 0
M  V30 5 C 7.79423 -0.5 0 0
M  V30 6 C 6.9282 -1.19904e-14 0 0
M  V30 7 C 6.9282 1 0 0
M  V30 8 C 7.79423 1.5 0 0
M  V30 9 C 6.06218 -0.5 0 0
M  V30 10 C 6.06218 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 O 5.19615 -3 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 3.4641 -4.66294e-15 0 0
M  V30 18 C 4.33013 -0.5 0 0
M  V30 19 O 5.19615 -9.32587e-15 0 0
M  V30 20 O 1.73205 -3.21965e-15 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C -3.77476e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 3.44169e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O -5.55112e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 3.4641 -3 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 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 32
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 20
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 31
M  V30 29 1 23 24
M  V30 30 1 23 30
M  V30 31 1 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
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