CAS号:81720-08-3-地黄苷D - Rhmannioside D-科华智慧

1. 主信息

英文名:	Rhmannioside D
中文名:	地黄苷D
CAS编号:	81720-08-3
化学分子式：	C₂₇H₄₂O₂₀
化学分子量：	686.6 g/mol
SMILES：	C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)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%	480	点击购买	2-8℃，充氮保存	现货	-
科华智慧	20mg	HPLC≥98%	1120	点击购买	2-8℃，充氮保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 89 93 0 1 0 0 0 0 0999 V2000 0.4848 0.6787 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 2.8191 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 1.0839 1.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -0.2292 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 0.2705 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.0591 2.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -1.0808 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.8117 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 1.8862 -1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 4.6544 -1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -2.8015 3.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 0.9685 -2.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -0.1492 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 -0.4943 -4.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -3.0145 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 5.3568 -0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 -0.9156 -2.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 -4.4464 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 -1.8005 1.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -3.2126 -2.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 0.8230 1.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1565 -0.3946 2.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7469 0.7901 3.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5640 -0.1525 1.4487 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0813 -0.6043 3.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 1.7577 0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5802 1.2311 -0.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0330 0.0394 4.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 2.1193 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 2.3598 -0.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7795 3.5469 -1.4157 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6022 3.9443 -0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0210 -1.4937 4.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 2.1630 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 -0.0616 -0.5748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8785 -0.7361 -0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6043 -0.1493 -2.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1387 -1.2261 0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9564 -0.1300 -2.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7656 -2.4132 -0.4722 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7624 5.0502 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 -1.1264 -2.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9725 -0.9548 -0.6533 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7175 -3.4763 -0.8015 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4966 -2.8452 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8467 -2.0144 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -3.8672 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.2787 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.7875 3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -0.9570 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 2.1501 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 0.7472 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -0.0028 5.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 3.0653 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 2.6689 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 3.2917 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 4.3027 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -1.5658 5.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 -1.1073 4.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 3.0852 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 0.9268 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -0.3455 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 -1.0494 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 0.0753 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -1.4915 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 0.8805 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -2.0839 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 4.7186 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 5.9573 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 -2.1490 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3692 0.0322 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -3.9980 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -2.4097 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 1.6423 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 4.8969 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -3.3391 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 -3.0187 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 -1.9596 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -4.2849 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -4.6802 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 1.7795 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 0.1100 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 -1.3829 -4.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -3.3023 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5134 -0.0153 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 6.0578 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -3.9959 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3887 -2.4878 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.8795 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 23 1 0 0 0 0 6 64 1 0 0 0 0 7 35 1 0 0 0 0 7 43 1 0 0 0 0 8 36 1 0 0 0 0 8 45 1 0 0 0 0 9 30 1 0 0 0 0 9 74 1 0 0 0 0 10 31 1 0 0 0 0 10 75 1 0 0 0 0 11 33 1 0 0 0 0 11 76 1 0 0 0 0 12 37 1 0 0 0 0 12 81 1 0 0 0 0 13 38 1 0 0 0 0 13 82 1 0 0 0 0 14 39 1 0 0 0 0 14 83 1 0 0 0 0 15 40 1 0 0 0 0 15 84 1 0 0 0 0 16 41 1 0 0 0 0 16 86 1 0 0 0 0 17 42 1 0 0 0 0 17 85 1 0 0 0 0 18 44 1 0 0 0 0 18 87 1 0 0 0 0 19 46 1 0 0 0 0 19 88 1 0 0 0 0 20 47 1 0 0 0 0 20 89 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 41 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 37 63 1 0 0 0 0 38 40 1 0 0 0 0 38 65 1 0 0 0 0 39 42 1 0 0 0 0 39 66 1 0 0 0 0 40 44 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 43 46 1 0 0 0 0 43 71 1 0 0 0 0 44 45 1 0 0 0 0 44 72 1 0 0 0 0 45 47 1 0 0 0 0 45 73 1 0 0 0 0 46 77 1 0 0 0 0 46 78 1 0 0 0 0 47 79 1 0 0 0 0 47 80 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-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1

4.3 InChlKey

JQEFRKPLHFKTFL-SNQOEBIKSA-N

4.4 Canonical SMILES

C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.10376 -1.38188 0 0
M  V30 2 C 2.52727 -0.588422 0 0
M  V30 3 O 1.55188 -0.690941 0 0
M  V30 4 C 1.15296 -1.58692 0 0
M  V30 5 C 1.72945 -2.38038 0 0
M  V30 6 C 2.70484 -2.27786 0 0
M  V30 7 C 3.10376 -3.17384 0 0
M  V30 8 C 2.3749 -3.8301 0 0
M  V30 9 C 1.52553 -3.33971 0 0
M  V30 10 C 0.629554 -3.73863 0 0
M  V30 11 O 0.527036 -4.71403 0 0
M  V30 12 O 4.06309 -3.37775 0 0
M  V30 13 O 4.40358 -1.29709 0 0
M  V30 14 C 4.40358 -0.31632 0 0
M  V30 15 C 5.25295 0.174064 0 0
M  V30 16 C 5.25295 1.15483 0 0
M  V30 17 C 4.40358 1.64522 0 0
M  V30 18 C 3.55421 1.15483 0 0
M  V30 19 O 3.55421 0.174064 0 0
M  V30 20 C 2.70484 1.64522 0 0
M  V30 21 O 1.85547 1.15483 0 0
M  V30 22 O 4.40358 2.62599 0 0
M  V30 23 O 6.10233 1.64522 0 0
M  V30 24 O 6.10233 -0.31632 0 0
M  V30 25 C 6.9517 0.174064 0 0
M  V30 26 C 7.80107 -0.31632 0 0
M  V30 27 C 8.65044 0.174064 0 0
M  V30 28 C 8.65044 1.15483 0 0
M  V30 29 C 7.80107 1.64522 0 0
M  V30 30 O 6.9517 1.15483 0 0
M  V30 31 C 7.80107 2.62599 0 0
M  V30 32 O 6.9517 3.11637 0 0
M  V30 33 O 9.49981 1.64522 0 0
M  V30 34 O 9.49981 -0.31632 0 0
M  V30 35 O 7.80107 -1.29709 0 0
M  V30 36 O 0.177567 -1.68944 0 0
M  V30 37 C -0.398915 -0.895977 0 0
M  V30 38 C -1.37431 -0.998496 0 0
M  V30 39 C -1.95079 -0.205037 0 0
M  V30 40 C -1.55188 0.690941 0 0
M  V30 41 C -0.576482 0.793459 0 0
M  V30 42 O 0 -0 0 0
M  V30 43 C -0.177567 1.68944 0 0
M  V30 44 O 0.79783 1.79195 0 0
M  V30 45 O -2.12836 1.4844 0 0
M  V30 46 O -2.92619 -0.307555 0 0
M  V30 47 O -1.77323 -1.89447 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 36
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 24 25
M  V30 29 1 25 30
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 35
M  V30 33 1 27 28
M  V30 34 1 27 34
M  V30 35 1 28 29
M  V30 36 1 28 33
M  V30 37 1 29 30
M  V30 38 1 29 31
M  V30 39 1 31 32
M  V30 40 1 36 37
M  V30 41 1 37 42
M  V30 42 1 37 38
M  V30 43 1 38 39
M  V30 44 1 38 47
M  V30 45 1 39 40
M  V30 46 1 39 46
M  V30 47 1 40 41
M  V30 48 1 40 45
M  V30 49 1 41 42
M  V30 50 1 41 43
M  V30 51 1 43 44
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