3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-6.5049 2.0335 0.1240 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 1.6103 1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1827 0.5089 -0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 1.6524 -1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -0.2871 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 0.0468 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -0.4211 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.1540 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 -0.7760 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4701 -0.6563 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 0.7552 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -1.2842 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 1.1069 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 -1.2041 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 0.7018 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -1.6092 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.5760 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0566 1.0685 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3402 -0.9708 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 0.2055 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -2.0735 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8736 -1.1376 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 -2.2023 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5952 2.1665 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 -1.9784 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -2.6719 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 1.9847 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9691 -1.6469 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -1.8687 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -2.7516 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -2.5660 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2918 -0.7665 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9272 -2.2315 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5036 -0.8155 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -1.1469 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 2.3681 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3791 1.3561 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 20 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 9 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
16 26 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 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
4.2 InChl
InChI=1S/C16H15BrN2O3/c1-9-3-4-11(7-14(9)17)16(22)19-18-10(2)13-6-5-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,19,22)/b18-10+
4.3 InChlKey
NKMSVTGHOVMMHV-VCHYOVAHSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NN=C(C)C2=C(C=C(C=C2)O)O)Br
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)C(=O)N/N=C(\C)/C2=C(C=C(C=C2)O)O)Br
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
