3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.7488 -1.2425 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 -4.5961 1.8775 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 2.9942 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8981 1.0809 -1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1621 3.2127 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 2.3043 0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 1.0241 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 -2.3866 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2821 -3.3956 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -3.7903 0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6307 -2.5445 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -1.5702 -0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5399 -1.9027 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9359 -0.2934 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -0.8598 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -0.3562 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 0.7782 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 -0.1876 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3102 1.9556 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 0.9897 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.7533 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 -0.9991 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 2.0613 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 1.2198 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 -0.5326 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9304 0.5768 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 2.8034 2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 2.9030 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 -2.8458 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -2.9623 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -4.2876 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -4.3767 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 -2.0661 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -2.8288 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -2.0327 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -2.7535 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -1.4532 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 -0.0054 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -1.2882 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 -5.3759 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 0.6440 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3487 -1.0245 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 1.2098 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 -1.8653 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 -1.0429 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0028 0.2455 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 3.1029 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 2.0065 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.6499 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 3.7298 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 0.4581 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2812 3.7497 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 2.2152 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 3.3102 0.8343 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 40 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 46 1 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 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 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,4R,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
4.2 InChl
InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3/t14-,15+,18+/m1/s1
4.3 InChlKey
YYPVGAJJYQQFMX-VKJFTORMSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)O)[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC(=C(C=C3)O)OC)O
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
