3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.6658 -0.8572 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 1.2872 -1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 4.3221 1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 3.0746 -2.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 4.3122 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 -0.9062 0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 -2.0188 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 -1.1745 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 0.4204 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 -2.3741 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 -1.0353 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 1.2433 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2166 0.9088 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -1.7754 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 0.1895 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -3.3105 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 -2.1496 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 2.5547 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 2.2201 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 3.0432 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 -2.1170 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 0.3013 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 -3.6520 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 -2.0377 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -3.0554 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 -0.8123 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 3.3984 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 -1.8206 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -2.9025 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -0.5339 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -2.1894 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.8426 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 0.2852 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 -3.7845 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 -3.1106 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 2.5880 3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 -1.6599 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 1.2498 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -4.3828 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 -2.9047 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0949 -3.3214 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3644 -0.7253 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -0.5494 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 2.0436 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 4.4796 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 3.6476 -3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 43 1 0 0 0 0
2 15 1 0 0 0 0
2 44 1 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 27 1 0 0 0 0
4 46 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 33 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 23 1 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
4.3 InChlKey
RTYOLBQXFXYMKY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CN(CC2=CC=CC=C2O)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
