3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-2.7427 3.1298 -0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 3.9151 0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 1.1470 2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -0.8158 -2.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -1.9395 -1.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 -3.2148 1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 -3.3395 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 1.9550 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 1.5556 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 1.5169 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 0.6986 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 1.1660 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 0.1847 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 2.7343 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 3.1336 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -0.3570 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 3.5233 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 0.0635 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 -0.9360 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 -1.6237 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -0.0507 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 -2.1779 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -1.1785 2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 -2.2991 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 -2.5842 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -1.0111 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -2.2779 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0473 4.3479 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -3.3620 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 0.9304 3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -2.8342 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 1.5359 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 2.2523 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6071 0.2220 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 1.3189 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 0.2576 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 4.4484 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 0.9280 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -1.3494 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 -3.2600 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -3.5737 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 -0.7069 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 4.6875 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -1.6804 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 4.5070 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 4.2796 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 5.2064 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 -4.3079 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -2.8550 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 1.8971 4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 0.6003 4.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 0.2544 3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9281 -3.6991 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 -2.0189 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 -2.6006 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 18 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 20 1 0 0 0 0
5 49 1 0 0 0 0
6 27 1 0 0 0 0
6 31 1 0 0 0 0
7 29 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-3-[[2-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methoxyphenyl]methyl]-4-methoxybenzaldehyde
4.2 InChl
InChI=1S/C24H24O7/c1-29-18-6-4-14(20(26)11-18)8-17-9-16(21(27)12-23(17)31-3)10-19-22(30-2)7-5-15(13-25)24(19)28/h4-7,9,11-13,26-28H,8,10H2,1-3H3
4.3 InChlKey
AMQSQVAEEQMNSA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CC2=CC(=C(C=C2OC)O)CC3=C(C=CC(=C3O)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
