CAS号:67884-12-2-地黄苷 - Martynoside-科华智慧

1. 主信息

英文名:	Martynoside
中文名:	地黄苷
CAS编号:	67884-12-2
化学分子式：	C₃₁H₄₀O₁₅
化学分子量：	652.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
来源：	地黄
结构类型：	简单苯丙素类
其它名称或标识：	martynoside

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%	2800	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 86 89 0 1 0 0 0 0 0999 V2000 -0.1083 1.8258 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -1.1975 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 2.8871 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 -0.8033 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 0.3201 1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 2.4007 1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 5.3880 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 5.2876 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 3.6247 -1.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -3.8245 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -1.1040 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 0.8476 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -1.7074 -2.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0993 -1.4463 1.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5678 -2.8280 -0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.9105 0.8523 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2234 -0.5081 0.3544 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0021 1.1878 0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0548 -1.5295 1.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5399 3.0103 0.6011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4540 4.1967 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7412 0.0608 1.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5223 4.0965 -1.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9088 3.8869 -0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8803 2.7074 0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8837 -2.9396 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 2.5505 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -0.3861 2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 -1.0829 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -0.0736 2.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -1.3594 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 -0.5061 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -1.6626 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 0.3764 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4474 -1.7881 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -0.0232 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -2.1878 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -1.9668 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9627 -1.3053 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1699 -1.5598 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 -2.6616 -1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 -1.8474 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6437 -2.9495 -1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2526 -2.5423 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.0335 -2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 -0.7412 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 1.0227 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -0.5454 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 1.3361 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.5451 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 3.2406 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 4.2618 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.0453 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 3.2688 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 4.8056 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 1.7714 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -2.9925 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -3.2736 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 2.3655 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 1.7140 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 3.4454 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 2.2717 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 5.4525 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 5.4002 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 2.7929 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -0.0760 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 -1.4637 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -4.7140 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -0.5606 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 1.0053 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -1.3249 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -1.7082 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 1.3759 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4558 -2.4843 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 -3.1977 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 -0.9967 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 -2.9877 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 1.6846 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2062 -3.4917 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 -3.7829 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8551 -3.1652 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3612 -3.1834 -3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9139 -3.3123 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9022 -0.5063 3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9335 0.2152 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 -1.3628 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 62 1 0 0 0 0 7 21 1 0 0 0 0 7 63 1 0 0 0 0 8 23 1 0 0 0 0 8 64 1 0 0 0 0 9 24 1 0 0 0 0 9 65 1 0 0 0 0 10 26 1 0 0 0 0 10 68 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 78 1 0 0 0 0 13 39 1 0 0 0 0 13 45 1 0 0 0 0 14 42 1 0 0 0 0 14 46 1 0 0 0 0 15 44 1 0 0 0 0 15 83 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 2 0 0 0 0 31 71 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 2 0 0 0 0 41 77 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1

4.3 InChlKey

WLWAYPFRKDSFCL-CNMJWYMJSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)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]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -1.5 0 0
M  V30 2 C -3.4641 -1 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -1 0 0
M  V30 5 C -5.19615 -1.77636e-15 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 O -3.4641 -1.11022e-15 0 0
M  V30 8 O -4.33013 1.5 0 0
M  V30 9 C -3.4641 2 0 0
M  V30 10 C -2.59808 1.5 0 0
M  V30 11 C -1.73205 2 0 0
M  V30 12 O -1.73205 3 0 0
M  V30 13 C -2.59808 3.5 0 0
M  V30 14 C -3.4641 3 0 0
M  V30 15 O -4.33013 3.5 0 0
M  V30 16 C -5.19615 3 0 0
M  V30 17 O -6.06218 3.5 0 0
M  V30 18 C -5.19615 2 0 0
M  V30 19 C -6.06218 1.5 0 0
M  V30 20 C -6.9282 2 0 0
M  V30 21 C -7.79423 1.5 0 0
M  V30 22 C -8.66025 2 0 0
M  V30 23 C -8.66025 3 0 0
M  V30 24 C -7.79423 3.5 0 0
M  V30 25 C -6.9282 3 0 0
M  V30 26 O -9.52628 3.5 0 0
M  V30 27 O -9.52628 1.5 0 0
M  V30 28 C -10.3923 2 0 0
M  V30 29 C -2.59808 4.5 0 0
M  V30 30 O -3.4641 5 0 0
M  V30 31 O -0.866025 1.5 0 0
M  V30 32 C 1.22125e-15 2 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 0.866025 0.5 0 0
M  V30 35 C 1.73205 -1.11022e-16 0 0
M  V30 36 C 1.73205 -1 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 C -3.33067e-16 -1 0 0
M  V30 39 C -0 -0 0 0
M  V30 40 O 0.866025 -2.5 0 0
M  V30 41 C 1.73205 -3 0 0
M  V30 42 O 2.59808 -1.5 0 0
M  V30 43 O -2.59808 0.5 0 0
M  V30 44 O -6.06218 0.5 0 0
M  V30 45 O -6.06218 -1.5 0 0
M  V30 46 O -4.33013 -2.5 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 46
M  V30 6 1 4 5
M  V30 7 1 4 45
M  V30 8 1 5 6
M  V30 9 1 5 44
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 43
M  V30 17 1 11 12
M  V30 18 1 11 31
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 29
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 2 18 19
M  V30 27 1 19 20
M  V30 28 1 20 25
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 26
M  V30 35 2 24 25
M  V30 36 1 27 28
M  V30 37 1 29 30
M  V30 38 1 31 32
M  V30 39 1 32 33
M  V30 40 1 33 34
M  V30 41 1 34 39
M  V30 42 2 34 35
M  V30 43 1 35 36
M  V30 44 2 36 37
M  V30 45 1 36 42
M  V30 46 1 37 38
M  V30 47 1 37 40
M  V30 48 2 38 39
M  V30 49 1 40 41
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
长叶车前	Buckhorn Plantain	Plantago lanceolata
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
车前子	seed of Asiatic pantain	Semen Plantaginis
臭梧桐	Glorybower leaf, Clerodendron leaf	Folium Clerodentri trichotomi
臭梧桐根	Harlequin Glorybower Root	Clerodendron trichotomum
地黄	Radix Rehmanniae	-
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
喙柱牛奶菜	Beakstyle Condorvine	Marsdenia oreophila
假马齿苋	Coastal Waterhyssop	Bacopa monniera
毛泡桐	Royal Paulownia	Paulownia tomentosa

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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