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
2.7050 -3.1731 0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 -3.4369 0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 1.1409 -2.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 1.3555 -2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 2.9527 1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 3.4491 1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 1.2804 2.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9820 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 -1.8473 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -1.5406 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.2681 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 -1.4510 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -0.3471 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -2.7748 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 -2.9094 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 0.0010 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 -3.3057 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 0.9420 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -0.5319 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 1.2497 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -0.0889 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 0.5722 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 2.0461 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 1.8612 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 2.4084 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 1.0698 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 2.3185 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 -4.1245 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1915 0.3576 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 2.4918 -2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 3.2842 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 -2.3760 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -1.3509 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -1.0813 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 -2.0085 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 -0.7415 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -4.0290 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -1.5359 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 -1.0526 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 3.0735 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 3.3855 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1101 0.9277 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 -4.0575 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -4.3257 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 -3.7210 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 -5.0782 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3828 -0.6894 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 2.2949 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7356 2.4619 -3.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 3.0500 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 2.9894 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 2.6963 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 4.2844 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 2.7335 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 2.8317 2.1470 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 20 1 0 0 0 0
4 48 1 0 0 0 0
5 24 1 0 0 0 0
5 52 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 1 0 0 0 0
13 19 2 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 2 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 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 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 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-5-[[2-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methoxyphenyl]methyl]-4-methoxybenzaldehyde
4.2 InChl
InChI=1S/C24H24O7/c1-29-19-5-4-14(20(26)10-19)6-16-7-15(21(27)11-23(16)30-2)8-17-9-18(13-25)22(28)12-24(17)31-3/h4-5,7,9-13,26-28H,6,8H2,1-3H3
4.3 InChlKey
ISIUBTXAUJTCIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CC2=CC(=C(C=C2OC)O)CC3=CC(=C(C=C3OC)O)C=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
