CAS号:96382-91-1-新女贞苷 - Neonuezhenide-科华智慧

1. 主信息

英文名:	Neonuezhenide
中文名:	新女贞苷
CAS编号:	96382-91-1
化学分子式：	C₃₁H₄₂O₁₈
化学分子量：	702.7 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)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	800	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 91 94 0 1 0 0 0 0 0999 V2000 -5.1390 -1.1165 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.2901 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 0.3370 -1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0255 1.5723 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3344 -0.6241 3.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 0.2648 1.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 2.4826 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -4.9244 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -4.1441 3.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -1.8414 3.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -2.2986 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 1.4337 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -3.4302 1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -2.5830 -3.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 0.9876 -3.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 1.0595 -1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 4.9059 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 4.6757 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7347 0.9615 1.7559 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9190 -0.5141 2.1103 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0587 1.1234 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4561 -3.5789 0.7408 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6120 -1.2866 1.9166 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2512 -3.4302 2.0381 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9951 -2.6359 -0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8163 0.2400 0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3834 -1.9613 2.4408 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8423 -1.1012 1.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1450 -2.6813 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 0.1686 -1.1043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9209 -0.5971 -2.4993 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7998 -2.7821 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -0.4829 -2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -1.8715 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 0.6257 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -2.2937 -2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 1.0771 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 1.5203 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -0.9180 -3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 2.5234 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 0.9150 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -1.5355 -4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 3.0991 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 3.7468 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 2.9826 2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 1.2670 -3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 4.2778 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 3.5138 2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 4.1614 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1709 1.4837 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7137 -0.9457 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7642 0.8975 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -3.3794 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -0.9300 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 -3.9023 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 -2.9114 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 0.6018 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -1.5860 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 -1.3674 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -3.6858 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -1.9651 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -0.5168 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -0.6187 -3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 -3.2018 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -2.9894 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -2.7184 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.7453 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5460 1.1406 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6299 -0.2562 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 2.7035 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 -5.1121 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -3.7340 3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -2.1692 3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 0.7293 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 1.0081 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 2.4393 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 -0.8084 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -4.3801 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 2.5826 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 3.1394 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -0.7660 -5.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -2.1918 -5.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -2.1631 -4.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 3.8335 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 2.4804 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 2.2364 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.3048 -5.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 0.4714 -3.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 3.4157 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 4.8843 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 4.4977 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 19 1 0 0 0 0 4 68 1 0 0 0 0 5 20 1 0 0 0 0 5 69 1 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 7 21 1 0 0 0 0 7 70 1 0 0 0 0 8 22 1 0 0 0 0 8 71 1 0 0 0 0 9 24 1 0 0 0 0 9 72 1 0 0 0 0 10 27 1 0 0 0 0 10 73 1 0 0 0 0 11 29 1 0 0 0 0 11 36 1 0 0 0 0 12 30 1 0 0 0 0 12 38 1 0 0 0 0 13 32 1 0 0 0 0 13 78 1 0 0 0 0 14 36 2 0 0 0 0 15 41 1 0 0 0 0 15 46 1 0 0 0 0 16 41 2 0 0 0 0 17 47 1 0 0 0 0 17 90 1 0 0 0 0 18 49 1 0 0 0 0 18 91 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 32 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 39 2 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 38 2 0 0 0 0 35 41 1 0 0 0 0 37 40 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 42 1 0 0 0 0 39 77 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 47 1 0 0 0 0 44 84 1 0 0 0 0 45 48 2 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 47 49 2 0 0 0 0 48 49 1 0 0 0 0 48 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)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-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/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1

4.3 InChlKey

IQOYABZSYGZAAQ-OEUACMKRSA-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)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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 52 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 -4.44089e-16 0 0
M  V30 7 O 6.06218 0.5 0 0
M  V30 8 C 5.19615 -4.44089e-16 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 -4.44089e-16 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 -1.11022e-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 1.77636e-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 -2.59808 -1.5 0 0
M  V30 47 O 0.866025 -2.5 0 0
M  V30 48 O 0.866025 -4.5 0 0
M  V30 49 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 49
M  V30 36 1 32 33
M  V30 37 1 32 48
M  V30 38 1 33 34
M  V30 39 1 33 47
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 41 46
M  V30 50 1 42 43
M  V30 51 1 42 45
M  V30 52 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
女贞子	fruit of Glossy privet	Fructus Ligustri lucidi
日本女贞	Japanese Privet	Ligustrum japonicum

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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