CAS号:20633-72-1-单密力特苷 - Monomelittoside-科华智慧

1. 主信息

英文名:	Monomelittoside
中文名:	单密力特苷
CAS编号:	20633-72-1
化学分子式：	C₁₅H₂₂O₁₀
化学分子量：	362.33 g/mol
SMILES：	C1=COC(C2C1(C(C=C2CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
结构类型：	单萜类
其它名称或标识：	monomelittoside

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%	960	点击购买	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 47 49 0 1 0 0 0 0 0999 V2000 0.2153 -0.8803 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -2.1189 0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 0.7780 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -0.7398 -0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 1.2471 1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7791 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -1.5352 -0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 0.7384 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 1.0903 -3.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 3.1437 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -0.3741 -0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4381 -0.4794 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9051 -0.8285 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6152 0.9109 0.9092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1046 1.1067 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 1.8013 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -0.6226 0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5536 -1.3802 -0.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3951 -1.5930 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -1.0395 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1064 0.4722 0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9009 1.1068 0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2548 1.6655 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -2.3183 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 2.6279 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -0.9546 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.1043 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 1.0026 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -0.9860 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 2.8740 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -1.1656 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 -1.8451 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -1.5365 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 0.9019 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 0.7457 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 1.4622 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 2.7518 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -3.1779 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -0.6730 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 3.0442 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 2.9595 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 0.6141 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -2.9905 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 -1.2897 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 1.6716 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 1.3002 -3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 4.1123 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 23 1 0 0 0 0 9 46 1 0 0 0 0 10 25 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C15H22O10/c16-4-6-3-8(18)15(22)1-2-23-13(9(6)15)25-14-12(21)11(20)10(19)7(5-17)24-14/h1-3,7-14,16-22H,4-5H2/t7-,8-,9+,10-,11+,12-,13+,14+,15-/m1/s1

4.3 InChlKey

WVHRUHMGDQLMBZ-KRWIWSHESA-N

4.4 Canonical SMILES

C1=COC(C2C1(C(C=C2CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)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 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2.77556e-15 0 0
M  V30 2 C 2.59808 0.5 0 0
M  V30 3 O 1.73205 -2.72005e-15 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 3.4641 -1 0 0
M  V30 7 C 4.20725 -1.66913 0 0
M  V30 8 C 3.80051 -2.58268 0 0
M  V30 9 C 2.80599 -2.47815 0 0
M  V30 10 C 2.13686 -3.22129 0 0
M  V30 11 O 2.44587 -4.17235 0 0
M  V30 12 O 5.18539 -1.46122 0 0
M  V30 13 O 4.05189 -0.190983 0 0
M  V30 14 O 0.866025 -1.5 0 0
M  V30 15 C -6.80012e-16 -1 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -1.73205 -1 0 0
M  V30 18 C -1.73205 9.71445e-16 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 O 2.85882e-15 2 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 O -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 14
M  V30 7 1 5 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 1 7 12
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 25
M  V30 21 1 17 18
M  V30 22 1 17 24
M  V30 23 1 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 27 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
欧洲蜜蜂花	Balmleaf Metittis	Melittis melissophyllum
豚草	Common Ragweed	Ambrosia artemisiifolia

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型