3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.5360 1.2398 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 4.5886 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 -1.0866 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -3.0017 1.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 -3.2202 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 -2.3018 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4078 -1.0171 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 2.3851 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0307 3.3918 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 3.7850 0.9391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3841 2.5382 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 1.5663 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7557 1.9025 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 0.2885 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 0.8617 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 0.3595 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -0.7840 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 0.1827 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6307 -0.9955 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 -1.9622 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 -0.7510 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 -2.0679 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 1.0046 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -1.2162 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 0.5394 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 -0.5710 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 0.0552 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 -2.8108 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -2.9028 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 2.8457 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 2.9571 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 4.2846 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 4.3727 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 2.0582 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 2.8215 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0238 2.0309 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 2.7542 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 1.4516 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 0.0065 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 1.2917 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 5.3690 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -0.6498 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 1.0498 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 -1.2093 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 1.8717 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 1.0515 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -3.1101 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3296 0.9217 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 0.2756 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 -0.1930 -2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 -2.0152 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 -2.6552 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 -3.7378 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9933 -0.4495 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 -3.7500 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -2.2167 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -3.3097 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R,6S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
4.2 InChl
InChI=1S/C22H28O7/c1-26-19-8-13(5-7-17(19)24)4-6-16-11-15(23)12-18(29-16)14-9-20(27-2)22(25)21(10-14)28-3/h5,7-10,15-16,18,23-25H,4,6,11-12H2,1-3H3/t15-,16+,18+/m1/s1
4.3 InChlKey
FSJJNEYYEKNFEZ-RYRKJORJSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC(=C(C=C3)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
