CAS号:19467-03-9-密力特苷 - Melittoside-科华智慧

1. 主信息

英文名:	Melittoside
中文名:	密力特苷
CAS编号:	19467-03-9
化学分子式：	C₂₁H₃₂O₁₅
化学分子量：	524.5 g/mol
SMILES：	C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	地黄
结构类型：	单萜类
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%	512	点击购买	2-8℃	现货	-
科华智慧	20mg	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 68 71 0 1 0 0 0 0 0999 V2000 1.6237 -0.5643 -0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.0451 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -1.1168 1.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 1.0566 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -2.9553 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 0.0090 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -0.8685 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 1.5912 -2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -4.4658 -1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 2.5420 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 2.7835 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 3.9513 -1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 2.7594 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 2.1514 3.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -1.3869 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 -1.5354 0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2274 -2.0946 -0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0559 -2.7670 0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -1.3039 0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1579 -3.5453 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -3.9044 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -0.8898 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -0.0728 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6864 0.3173 -1.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6064 0.7248 0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0068 0.9952 -1.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3403 -4.4461 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 2.0972 -0.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2003 -0.7626 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 1.5832 1.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5848 2.0477 -0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8407 2.8732 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1044 2.0258 -0.6253 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9757 0.7170 0.1578 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6317 2.6957 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 -0.1972 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -2.0458 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -2.7399 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -1.8585 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -4.9054 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -0.6229 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.8259 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 0.9696 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 0.9243 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 0.2604 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -4.1093 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -5.4721 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 2.9572 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -0.4010 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 0.7900 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 1.8662 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 3.3334 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 1.8196 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.9089 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -3.7476 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 3.4849 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 3.1309 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -1.4640 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1073 0.2741 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 -0.4742 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 2.2379 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -5.0557 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 1.7893 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 2.9534 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 3.5741 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 2.9356 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 2.8770 3.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -1.9553 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 29 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 55 1 0 0 0 0 6 25 1 0 0 0 0 6 34 1 0 0 0 0 7 24 1 0 0 0 0 7 58 1 0 0 0 0 8 26 1 0 0 0 0 8 61 1 0 0 0 0 9 27 1 0 0 0 0 9 62 1 0 0 0 0 10 28 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 64 1 0 0 0 0 12 32 1 0 0 0 0 12 65 1 0 0 0 0 13 33 1 0 0 0 0 13 66 1 0 0 0 0 14 35 1 0 0 0 0 14 67 1 0 0 0 0 15 36 1 0 0 0 0 15 68 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 40 1 0 0 0 0 22 29 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 35 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 36 1 0 0 0 0 34 54 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1

4.3 InChlKey

LZKBAGSBRBMVBE-GVKBFFPQSA-N

4.4 Canonical SMILES

C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.3775 -1.89432e-15 0 0
M  V30 2 C 2.53312 0.4875 0 0
M  V30 3 O 1.68875 -2.32731e-15 0 0
M  V30 4 C 1.68875 -0.975 0 0
M  V30 5 C 2.53312 -1.4625 0 0
M  V30 6 C 3.3775 -0.975 0 0
M  V30 7 C 4.10207 -1.6274 0 0
M  V30 8 C 3.7055 -2.51811 0 0
M  V30 9 C 2.73584 -2.41619 0 0
M  V30 10 C 2.08344 -3.14076 0 0
M  V30 11 O 2.38473 -4.06804 0 0
M  V30 12 O 5.05576 -1.42469 0 0
M  V30 13 O 4.52368 0.602583 0 0
M  V30 14 C 5.49334 0.500668 0 0
M  V30 15 C 6.06643 1.28946 0 0
M  V30 16 C 7.03609 1.18754 0 0
M  V30 17 C 7.43266 0.296837 0 0
M  V30 18 C 6.85957 -0.491954 0 0
M  V30 19 O 5.88991 -0.390039 0 0
M  V30 20 C 7.25613 -1.38266 0 0
M  V30 21 O 8.22579 -1.48458 0 0
M  V30 22 O 8.40232 0.194922 0 0
M  V30 23 O 7.60918 1.97634 0 0
M  V30 24 O 5.66986 2.18017 0 0
M  V30 25 O 0.844375 -1.4625 0 0
M  V30 26 C -3.92394e-16 -0.975 0 0
M  V30 27 C -0.844375 -1.4625 0 0
M  V30 28 C -1.68875 -0.975 0 0
M  V30 29 C -1.68875 -2.70617e-17 0 0
M  V30 30 C -0.844375 0.4875 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 C -0.844375 1.4625 0 0
M  V30 33 O -3.51802e-16 1.95 0 0
M  V30 34 O -2.53312 0.4875 0 0
M  V30 35 O -2.53312 -1.4625 0 0
M  V30 36 O -0.844375 -2.4375 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 25
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 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 24
M  V30 21 1 16 17
M  V30 22 1 16 23
M  V30 23 1 17 18
M  V30 24 1 17 22
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 20 21
M  V30 28 1 25 26
M  V30 29 1 26 31
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 1 27 36
M  V30 33 1 28 29
M  V30 34 1 28 35
M  V30 35 1 29 30
M  V30 36 1 29 34
M  V30 37 1 30 31
M  V30 38 1 30 32
M  V30 39 1 32 33
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
虫白蜡	Cera Chinensis Wax	Ericerus pela
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
龙吐珠	Bleedingheart Glorybower	Clerodendrum thomsonae
熟地黄	Prepared Rehmannia Root	Radix Rehmanniae Preparata

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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