3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-0.4239 1.4864 0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 -3.4408 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 -0.4853 2.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -2.1660 1.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4523 -0.3577 -2.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 2.4197 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 1.3830 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1714 0.3896 -0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -1.1279 0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6115 -0.8595 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0558 0.6049 -0.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6490 -0.6689 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -2.6008 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 -1.2633 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 0.8119 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -0.3831 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 0.1284 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 0.8997 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 1.6848 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -1.4022 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7115 0.3175 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 1.1634 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 1.8741 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4164 -1.1385 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 1.1904 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 0.1442 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 -0.7773 3.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 -1.2303 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 3.4034 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 -0.5330 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 -1.5114 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 0.9128 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 0.2493 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -1.4048 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 -2.7399 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -2.9353 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 1.1890 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 -0.5281 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 1.6498 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 2.2335 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 -2.4045 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -4.3516 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0182 2.5566 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1342 -1.9414 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -0.6237 3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 -1.8030 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 -0.0900 4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 2.0190 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6667 -0.4311 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 -1.6849 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 -2.0498 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -0.6808 -3.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 4.3413 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 3.1537 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 3.5868 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,3S)-4-hydroxy-2-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
4.2 InChl
InChI=1S/C21H26O8/c1-27-17-9-12(4-6-15(17)23)8-14(11-22)19(21(26)29-3)20(25)13-5-7-16(24)18(10-13)28-2/h4-7,9-10,14,19-20,22-25H,8,11H2,1-3H3/t14-,19-,20-/m1/s1
4.3 InChlKey
GPOMHFLTDKOHNK-JSNMRZPZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C[C@H](CO)[C@H]([C@@H](C2=CC(=C(C=C2)O)OC)O)C(=O)OC)O
4.5 lsomeric SMILES
-
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
