CAS号:63902-38-5-松脂醇二葡萄糖苷 - Pinoresinol diglucoside-科华智慧

1. 主信息

英文名:	Pinoresinol diglucoside
中文名:	松脂醇二葡萄糖苷
CAS编号:	63902-38-5
化学分子式：	C₃₂H₄₂O₁₆
化学分子量：	682.7 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O
来源：	杜仲芹叶铁线莲
结构类型：	木质素类
其它名称或标识：	pinoresinol diglucoside

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%	294	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 95 0 1 0 0 0 0 0999 V2000 1.0125 -0.7110 1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.6968 -1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 1.3672 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -1.4394 -0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 -0.0681 0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3493 0.7098 0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 2.4059 1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 -2.3475 1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0634 1.6341 -2.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6836 -1.1742 -1.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4026 1.2156 -0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4119 0.6942 -0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 -1.2563 0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0367 3.1942 0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -2.2125 2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 2.9255 1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 0.0042 -1.0595 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8586 -0.0960 -0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4201 -0.7586 -0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4731 -1.4356 -0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2778 -0.0902 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -0.6860 -2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -0.1891 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 -1.4383 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 0.8579 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -1.8962 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -0.7102 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -0.9827 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 1.3836 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -1.8981 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 -0.1843 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 -0.9851 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 0.8626 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7690 -1.4426 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 0.4650 -0.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7776 -0.1735 -0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0164 1.2405 -0.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2875 -0.3985 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2412 0.3852 -0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0483 0.9275 -0.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0944 -0.2980 0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4560 1.9071 0.5602 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7395 -1.0011 0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9377 2.0071 0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5215 -1.5908 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 2.8886 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 2.8807 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8095 -2.7958 2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 1.0422 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 0.7352 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -1.8235 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -2.2670 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -0.6195 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 0.9352 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 -1.1426 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 0.0139 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 1.2396 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -2.2364 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -1.5223 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.6157 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -0.5916 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 -0.6422 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6441 -0.3498 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5216 0.2491 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0231 2.1621 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5415 -0.9854 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4247 -0.3524 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0661 1.3672 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2064 0.4445 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7097 1.5837 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -1.8171 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 2.4281 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 -0.8046 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2836 -2.3369 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4874 2.4731 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6983 3.9107 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0581 0.8290 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4664 -0.6702 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2627 1.8940 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4286 0.2866 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0382 -1.9276 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8057 3.4962 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 2.1064 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 3.6894 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 3.3143 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -3.1167 3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -1.9841 3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -3.6698 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -2.5760 3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 3.4870 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 33 1 0 0 0 0 3 35 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 35 1 0 0 0 0 5 43 1 0 0 0 0 6 36 1 0 0 0 0 6 44 1 0 0 0 0 7 29 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 37 1 0 0 0 0 9 77 1 0 0 0 0 10 38 1 0 0 0 0 10 78 1 0 0 0 0 11 39 1 0 0 0 0 11 79 1 0 0 0 0 12 40 1 0 0 0 0 12 80 1 0 0 0 0 13 41 1 0 0 0 0 13 81 1 0 0 0 0 14 42 1 0 0 0 0 14 82 1 0 0 0 0 15 45 1 0 0 0 0 15 89 1 0 0 0 0 16 46 1 0 0 0 0 16 90 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 40 1 0 0 0 0 38 66 1 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 43 1 0 0 0 0 41 69 1 0 0 0 0 42 44 1 0 0 0 0 42 70 1 0 0 0 0 43 45 1 0 0 0 0 43 71 1 0 0 0 0 44 46 1 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 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-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

4.3 InChlKey

ZJSJQWDXAYNLNS-FUPWJLLWSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 53 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.04608 2.95822 0 0
M  V30 2 O -3.71521 2.21508 0 0
M  V30 3 C -3.40619 1.26402 0 0
M  V30 4 C -4.07532 0.520877 0 0
M  V30 5 C -3.76631 -0.430179 0 0
M  V30 6 C -2.78816 -0.638091 0 0
M  V30 7 C -2.11903 0.105054 0 0
M  V30 8 C -2.42804 1.05611 0 0
M  V30 9 C -1.14088 -0.102858 0 0
M  V30 10 C -0.734143 -1.0164 0 0
M  V30 11 C -0.942055 -1.99455 0 0
M  V30 12 O -0.0760294 -2.49455 0 0
M  V30 13 C 0.667115 -1.82542 0 0
M  V30 14 C 0.260379 -0.911875 0 0
M  V30 15 C 0.46829 0.0662729 0 0
M  V30 16 O -0.397735 0.566273 0 0
M  V30 17 C 3.4641 -1.9984e-15 0 0
M  V30 18 C 3.4641 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 -1.66533e-15 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 O 0.866025 -1.5 0 0
M  V30 24 C -1.55431e-15 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 5.55112e-16 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -0.866025 1.5 0 0
M  V30 31 O -1.73205 2 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 33 O -2.59808 -1.5 0 0
M  V30 34 O -0.866025 -2.5 0 0
M  V30 35 O 2.59808 -2.5 0 0
M  V30 36 C 3.54913 -2.80902 0 0
M  V30 37 O -5.05347 0.728789 0 0
M  V30 38 C -5.36249 1.67985 0 0
M  V30 39 C -4.69336 2.42299 0 0
M  V30 40 C -5.00237 3.37405 0 0
M  V30 41 C -5.98052 3.58196 0 0
M  V30 42 C -6.64965 2.83881 0 0
M  V30 43 O -6.34063 1.88776 0 0
M  V30 44 C -7.6278 3.04673 0 0
M  V30 45 O -7.93682 3.99778 0 0
M  V30 46 O -6.28954 4.53302 0 0
M  V30 47 O -4.33324 4.11719 0 0
M  V30 48 O -3.71521 2.21508 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 37
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 16
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 35
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 34
M  V30 34 1 26 27
M  V30 35 1 26 33
M  V30 36 1 27 28
M  V30 37 1 27 32
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 35 36
M  V30 42 1 37 38
M  V30 43 1 38 43
M  V30 44 1 38 39
M  V30 45 1 39 40
M  V30 46 1 39 48
M  V30 47 1 40 41
M  V30 48 1 40 47
M  V30 49 1 41 42
M  V30 50 1 41 46
M  V30 51 1 42 43
M  V30 52 1 42 44
M  V30 53 1 44 45
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
杜仲叶	Eucommiae Folium	-
洋金花	Datura Flower	Flos Daturae

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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