CAS号:39011-92-2-特女贞苷 - CID 91895359-科华智慧

1. 主信息

英文名:	CID 91895359
中文名:	特女贞苷
CAS编号:	39011-92-2
化学分子式：	C₃₁H₄₂O₁₇
化学分子量：	686.7 g/mol
SMILES：	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O
来源：	女贞小蜡
结构类型：	单萜类
其它名称或标识：	nuezhenide specnuezhenide

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	20mg	HPLC≥98%	196	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 90 93 0 1 0 0 0 0 0999 V2000 -5.0738 -1.0588 0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -1.0980 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.2654 -1.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 1.6627 1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 -0.3640 3.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 0.5966 1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 2.4866 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -4.7148 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -3.7008 3.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -1.3374 3.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -2.2642 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 1.4146 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -3.2369 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -2.7464 -3.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.8080 -3.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 1.0803 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 4.8581 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7046 1.0813 1.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8594 -0.3621 2.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0370 1.1396 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5674 -3.3371 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5386 -1.1235 2.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3642 -3.0638 2.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0841 -2.4793 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7783 0.2732 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4699 -1.5637 2.5429 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9077 -0.7984 1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2304 -2.6479 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 0.1202 -1.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8781 -0.7240 -2.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6969 -2.5970 2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -0.6294 -2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -1.9254 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 0.5564 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -2.3647 -2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 1.3508 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.4971 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.1619 -3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 2.8313 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 0.8469 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -1.8745 -4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 3.3723 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 3.9106 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 3.3333 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 1.0741 -4.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 4.4102 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 3.8329 1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 4.3714 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 1.6785 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6480 -0.8597 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7410 0.8327 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -3.1409 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 -0.6950 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -3.5233 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 -2.7580 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 0.7078 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 -1.1735 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -1.0674 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -3.6857 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -1.9891 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -0.4885 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -0.8300 -3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -3.0891 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0284 -2.7232 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -2.7976 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -1.7065 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 1.1636 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5679 0.0633 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 2.7786 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -4.9001 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -3.2986 3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 -1.6767 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 1.0281 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 1.1873 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 2.4530 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -1.0657 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -4.1731 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 2.9852 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 3.4074 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -1.1676 -5.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -2.5776 -4.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 -2.4712 -4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 3.9429 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 2.9165 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 2.0790 -3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 1.0183 -5.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.3222 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 4.8258 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 3.7963 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 4.7472 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 67 1 0 0 0 0 5 19 1 0 0 0 0 5 68 1 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 7 20 1 0 0 0 0 7 69 1 0 0 0 0 8 21 1 0 0 0 0 8 70 1 0 0 0 0 9 23 1 0 0 0 0 9 71 1 0 0 0 0 10 26 1 0 0 0 0 10 72 1 0 0 0 0 11 28 1 0 0 0 0 11 35 1 0 0 0 0 12 29 1 0 0 0 0 12 37 1 0 0 0 0 13 31 1 0 0 0 0 13 77 1 0 0 0 0 14 35 2 0 0 0 0 15 40 1 0 0 0 0 15 45 1 0 0 0 0 16 40 2 0 0 0 0 17 48 1 0 0 0 0 17 90 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 31 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 38 2 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 37 2 0 0 0 0 34 40 1 0 0 0 0 36 39 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 46 1 0 0 0 0 43 83 1 0 0 0 0 44 47 2 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 48 2 0 0 0 0 46 88 1 0 0 0 0 47 48 1 0 0 0 0 47 89 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

4.2 InChl

InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1

4.3 InChlKey

STKUCSFEBXPTAY-DTYPFZMBSA-N

4.4 Canonical SMILES

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O

4.5 lsomeric SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 1 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 C -6.9282 1 0 0
M  V30 6 C -6.9282 -0 0 0
M  V30 7 O -6.06218 -0.5 0 0
M  V30 8 C -5.19615 -1.33227e-15 0 0
M  V30 9 O -4.33013 -0.5 0 0
M  V30 10 C -4.33013 -1.5 0 0
M  V30 11 C -5.19615 -2 0 0
M  V30 12 C -5.19615 -3 0 0
M  V30 13 C -4.33013 -3.5 0 0
M  V30 14 C -3.4641 -3 0 0
M  V30 15 O -3.4641 -2 0 0
M  V30 16 C -2.59808 -3.5 0 0
M  V30 17 O -1.73205 -3 0 0
M  V30 18 O -4.33013 -4.5 0 0
M  V30 19 O -6.06218 -3.5 0 0
M  V30 20 O -6.06218 -1.5 0 0
M  V30 21 C -7.79423 1.5 0 0
M  V30 22 O -7.79423 2.5 0 0
M  V30 23 O -8.66025 1 0 0
M  V30 24 C -8.66025 1.77636e-15 0 0
M  V30 25 C -6.06218 2.5 0 0
M  V30 26 C -5.19615 3 0 0
M  V30 27 O -4.33013 2.5 0 0
M  V30 28 O -5.19615 4 0 0
M  V30 29 C -4.33013 4.5 0 0
M  V30 30 C -3.4641 4 0 0
M  V30 31 C -2.59808 4.5 0 0
M  V30 32 C -1.73205 4 0 0
M  V30 33 C -1.73205 3 0 0
M  V30 34 C -2.59808 2.5 0 0
M  V30 35 O -3.4641 3 0 0
M  V30 36 O -2.59808 1.5 0 0
M  V30 37 C -1.73205 1 0 0
M  V30 38 C -0.866025 1.5 0 0
M  V30 39 C -1.66533e-15 1 0 0
M  V30 40 C 0.866025 1.5 0 0
M  V30 41 C 1.73205 1 0 0
M  V30 42 C 1.73205 2.44249e-15 0 0
M  V30 43 C 0.866025 -0.5 0 0
M  V30 44 C -0 -0 0 0
M  V30 45 O 2.59808 -0.5 0 0
M  V30 46 O -0.866025 2.5 0 0
M  V30 47 O -0.866025 4.5 0 0
M  V30 48 O -2.59808 5.5 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 3 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 2 5 6
M  V30 8 1 5 21
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 20
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 1 13 14
M  V30 20 1 13 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 26 28
M  V30 30 1 28 29
M  V30 31 1 29 30
M  V30 32 1 30 35
M  V30 33 1 30 31
M  V30 34 1 31 32
M  V30 35 1 31 48
M  V30 36 1 32 33
M  V30 37 1 32 47
M  V30 38 1 33 34
M  V30 39 1 33 46
M  V30 40 1 34 35
M  V30 41 1 34 36
M  V30 42 1 36 37
M  V30 43 1 37 38
M  V30 44 1 38 39
M  V30 45 1 39 44
M  V30 46 2 39 40
M  V30 47 1 40 41
M  V30 48 2 41 42
M  V30 49 1 42 43
M  V30 50 1 42 45
M  V30 51 2 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