3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-2.0705 -2.2616 0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 1.0457 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -2.1216 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 -3.0793 -1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4887 3.1707 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3224 -1.5454 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -2.9956 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2420 1.0519 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 2.5210 0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3764 -0.1385 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0563 1.8204 -0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 0.0355 0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9607 -0.0579 0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1028 -1.3876 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0713 -1.4602 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 0.0799 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 1.1168 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -1.8161 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 0.3381 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 -2.2559 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -1.7726 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1339 -0.7315 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 1.6474 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0114 -2.1688 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 -2.6520 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -2.6086 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0529 1.8872 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4733 -0.4918 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 1.8011 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9328 0.8175 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 1.5982 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -0.9076 3.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 -3.0928 -2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 2.2383 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5245 4.2054 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7717 -2.8511 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 2.1263 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 1.0364 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7880 3.1098 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8629 0.9303 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 3.0036 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7061 1.9138 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4463 -1.0991 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 0.2415 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 0.6900 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -1.4873 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 -1.4442 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 -1.9468 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 -0.8045 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 0.9207 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 2.1117 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 0.9496 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 -2.2678 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 -1.4494 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 -1.7270 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 2.4381 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 0.9443 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -3.2810 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6974 0.1954 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 -1.0277 4.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -0.0763 3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 -0.6898 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 -3.4588 -3.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -2.0842 -3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -3.7922 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 2.9039 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 5.1586 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 4.2113 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7325 4.1591 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5841 -3.5658 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0031 -3.0624 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4137 -3.0142 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8079 0.2723 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 3.9665 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8139 3.7768 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4776 2.5887 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0269 -1.8727 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -0.6644 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -1.5965 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 28 1 0 0 0 0
6 36 1 0 0 0 0
7 26 1 0 0 0 0
7 58 1 0 0 0 0
8 30 1 0 0 0 0
8 59 1 0 0 0 0
9 29 2 0 0 0 0
10 40 1 0 0 0 0
10 43 1 0 0 0 0
11 42 1 0 0 0 0
11 76 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 24 2 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
23 27 2 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
31 34 2 0 0 0 0
31 57 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 37 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
39 41 2 0 0 0 0
39 74 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 75 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1
4.3 InChlKey
NTYDMYPTASSNQW-XMFFLOPHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CC2COC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C(=C4)OC)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C(=C4)OC)O)OC
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
