3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.2389 2.4206 -1.9370 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 0.9837 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -1.3221 2.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -2.8751 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -3.4544 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 0.7244 3.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8377 1.3130 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 -1.4938 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 -1.0787 0.1951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1577 -1.7106 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 -0.4376 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 -0.1000 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -0.2452 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3951 0.1265 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 -0.4132 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 1.9699 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -2.7751 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 0.7974 2.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.9362 1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 0.7144 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 0.1747 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 3.0798 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6400 0.7386 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 1.6970 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -3.8729 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 0.3669 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 2.4642 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 -0.1960 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 1.9012 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 0.5712 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 -2.0051 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -1.9025 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 -0.9499 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 -2.2195 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 0.1419 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 -0.8473 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 2.7117 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 1.1540 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 0.1911 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 3.8520 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 3.5621 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 -1.2020 3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 -4.8689 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 -3.7593 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 -3.7438 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8078 1.6513 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 -0.2462 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 3.5026 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9909 2.4996 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.1977 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0135 -3.0497 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 -1.4795 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -2.0051 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 21 2 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C23H22O7S/c1-28-16-4-3-5-18(10-16)31-13-17-11-20(25)22(27)23(30-17)19(12-21(26)29-2)14-6-8-15(24)9-7-14/h3-11,19,24,27H,12-13H2,1-2H3/t19-/m1/s1
4.3 InChlKey
HKVKWGWLBJTYSG-LJQANCHMSA-N
4.4 Canonical SMILES
COC1=CC(=CC=C1)SCC2=CC(=O)C(=C(O2)[C@H](CC(=O)OC)C3=CC=C(C=C3)O)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
