CAS号:55062-36-7-Diversoside - Diversoside-科华智慧

1. 主信息

英文名:	Diversoside
中文名:	Diversoside
CAS编号:	55062-36-7
化学分子式：	C₂₅H₃₄O₁₀
化学分子量：	494.5 g/mol
SMILES：	CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥97%	5440	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 71 0 1 0 0 0 0 0999 V2000 1.8767 -1.2373 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 -0.2400 0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 -1.8848 -2.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -4.4199 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -3.9177 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 2.2166 2.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -0.7718 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 1.3651 -1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 -1.2091 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -2.4260 1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -2.2336 -1.0321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7772 -0.9437 -0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1122 -3.1224 -1.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0862 -3.2831 -0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7046 -1.9217 0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5265 0.9854 0.7457 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9146 0.9815 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 2.1431 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -2.0644 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 2.4531 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.8626 2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -0.1526 2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.8367 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 4.0142 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 2.2290 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 2.5663 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 1.3057 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 0.0808 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 2.4742 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 0.0449 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 1.1992 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 2.4231 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 1.0887 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 -0.1028 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -1.3392 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -2.7770 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -0.3145 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -2.7295 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -3.9350 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.2961 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 1.1272 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 1.8969 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 3.0574 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -2.6251 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -2.5604 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 1.5891 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 3.2783 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8317 -0.0543 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 0.8625 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 1.7202 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -1.1416 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -0.0496 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -0.1030 4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -1.3937 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -4.7888 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -3.3377 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 2.2189 3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -0.8858 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 3.6950 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 4.5405 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 4.7600 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.4109 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 3.0459 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 3.2402 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 -0.8318 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 3.4428 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 3.3428 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 1.9855 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5641 -0.1932 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 54 1 0 0 0 0 4 13 1 0 0 0 0 4 55 1 0 0 0 0 5 14 1 0 0 0 0 5 56 1 0 0 0 0 6 17 1 0 0 0 0 6 57 1 0 0 0 0 7 19 1 0 0 0 0 7 58 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 30 1 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(E,6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one

4.2 InChl

InChI=1S/C25H34O10/c1-14(10-11-32-16-7-5-15-6-9-20(27)33-17(15)12-16)4-8-19(25(2,3)31)35-24-23(30)22(29)21(28)18(13-26)34-24/h5-7,9-10,12,18-19,21-24,26,28-31H,4,8,11,13H2,1-3H3/b14-10+/t18-,19-,21-,22+,23-,24+/m1/s1

4.3 InChlKey

FHSVEVZRJJWBAP-UFTFMSQISA-N

4.4 Canonical SMILES

CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)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 35 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -2.5 0 0
M  V30 2 C 4.33013 -1.5 0 0
M  V30 3 C 5.19615 -1 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 O 6.9282 -1 0 0
M  V30 6 C 6.9282 -4.10783e-15 0 0
M  V30 7 C 6.06218 0.5 0 0
M  V30 8 C 6.06218 1.5 0 0
M  V30 9 C 6.9282 2 0 0
M  V30 10 C 7.79423 1.5 0 0
M  V30 11 C 7.79423 0.5 0 0
M  V30 12 C 6.9282 3 0 0
M  V30 13 C 6.06218 3.5 0 0
M  V30 14 C 5.19615 3 0 0
M  V30 15 O 4.33013 3.5 0 0
M  V30 16 O 5.19615 2 0 0
M  V30 17 C 3.4641 -1 0 0
M  V30 18 C 2.59808 -1.5 0 0
M  V30 19 C 1.73205 -1 0 0
M  V30 20 C 1.73205 -9.99201e-16 0 0
M  V30 21 C 1.23205 0.866025 0 0
M  V30 22 C 0.732051 -1.61381e-15 0 0
M  V30 23 O 2.59808 0.5 0 0
M  V30 24 O 0.866025 -1.5 0 0
M  V30 25 C 1.39176e-15 -1 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -1.73205 -1 0 0
M  V30 28 C -1.73205 -1.33227e-15 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 O 0 0 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 O -1.73205 2 0 0
M  V30 33 O -2.59808 0.5 0 0
M  V30 34 O -2.59808 -1.5 0 0
M  V30 35 O -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 17
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 8 16
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 12
M  V30 14 2 10 11
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 1 19 24
M  V30 23 1 20 21
M  V30 24 1 20 22
M  V30 25 1 20 23
M  V30 26 1 24 25
M  V30 27 1 25 30
M  V30 28 1 25 26
M  V30 29 1 26 27
M  V30 30 1 26 35
M  V30 31 1 27 28
M  V30 32 1 27 34
M  V30 33 1 28 29
M  V30 34 1 28 33
M  V30 35 1 29 30
M  V30 36 1 29 31
M  V30 37 1 31 32
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
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii

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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