3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
2.0482 2.0201 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -1.4823 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 3.9437 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 -1.5892 0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 2.7617 -2.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 3.6237 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -0.7310 0.0449 N 0 0 3 0 0 0 0 0 0 0 0 0
1.2953 -0.7326 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 -1.9668 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 0.4550 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -0.2350 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 -2.6559 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 1.1100 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 0.9718 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 1.1181 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 -1.1476 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 -2.3796 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 2.2820 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 -3.5739 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 2.1436 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 2.7989 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 -0.7017 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 1.5639 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 -3.0288 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -4.2231 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 0.6540 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 -3.9506 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6337 2.9517 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 -0.1509 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 -1.7460 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 -1.8016 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -2.6511 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 0.6828 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 0.4806 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 -2.2059 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 -3.7975 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 2.5362 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 2.6173 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 -2.8261 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -4.9410 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 1.0140 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 -4.4562 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 2.9089 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -1.4196 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 4.1459 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 -1.1084 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 3.2161 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 22 1 0 0 0 0
4 46 1 0 0 0 0
5 28 1 0 0 0 0
5 47 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 20 2 0 0 0 0
14 34 1 0 0 0 0
15 23 1 0 0 0 0
16 22 2 0 0 0 0
16 35 1 0 0 0 0
17 24 2 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
4.3 InChlKey
ULTTYPMRMMDONC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)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
