3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-2.8016 -0.0884 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 1.4058 -1.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 1.6175 1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 4.1220 -1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 -1.9034 -0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 -0.8945 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -2.7490 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -2.2504 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 -0.4262 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 1.3290 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 0.1681 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 2.0422 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 -4.1025 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -3.1052 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 -1.3293 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -0.1185 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -0.1587 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 1.9866 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 1.0299 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 3.4128 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -4.9573 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -4.4587 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 0.7031 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 3.3574 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 1.2973 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 4.0704 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 -4.5014 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 -2.7271 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -1.5230 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 -0.5228 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -0.6051 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 1.4434 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -6.0112 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -5.1244 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 0.9119 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 3.8694 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 1.9667 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 5.1379 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 0.4114 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 0.4994 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5888 2.1797 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 5.0537 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 7 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 27 1 0 0 0 0
14 22 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 23 2 0 0 0 0
17 31 1 0 0 0 0
18 24 2 0 0 0 0
18 32 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 26 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]iminomethyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C20H16N2O4/c23-17-9-3-5-13(19(17)25)11-21-15-7-1-2-8-16(15)22-12-14-6-4-10-18(24)20(14)26/h1-12,23-26H
4.3 InChlKey
WRQSZQJYBIRPHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)N=CC2=C(C(=CC=C2)O)O)N=CC3=C(C(=CC=C3)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
