3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.4044 -2.4819 -2.8284 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 -0.7026 0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 1.1770 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 1.9467 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 1.9133 -1.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 0.8127 -1.9177 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 2.5654 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 1.6105 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 3.0521 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 0.8685 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 3.4161 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2050 0.1542 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 0.4636 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -1.0441 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 2.2620 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -0.7333 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 -1.4747 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 -2.0976 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -0.2149 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 1.0998 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -2.3313 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3059 -1.0500 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 1.5793 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 1.9982 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 -2.3024 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -2.5776 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5483 -0.5704 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6739 0.7441 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6454 -2.5203 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8932 -2.7954 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 -2.7667 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 2.7809 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 3.9041 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 3.7115 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 4.2667 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0767 1.0357 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1671 -1.6266 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 -1.0940 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -2.4013 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 -2.4910 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -2.6472 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2887 3.4773 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 -2.0699 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 2.6011 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 3.0244 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -2.1066 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 -2.6002 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4196 -1.2180 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6417 1.1179 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 -2.9873 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5184 -2.9457 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 42 1 0 0 0 0
8 24 2 3 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 29 1 0 0 0 0
25 46 1 0 0 0 0
26 30 2 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
4.2 InChl
InChI=1S/C23H20BrN5O2/c24-19-8-5-6-17(14-19)16-31-22-11-4-1-7-18(22)15-25-27-23(30)12-13-29-21-10-3-2-9-20(21)26-28-29/h1-11,14-15H,12-13,16H2,(H,27,30)
4.3 InChlKey
RJYFLPHOIKSJDU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=NNC(=O)CCN2C3=CC=CC=C3N=N2)OCC4=CC(=CC=C4)Br
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
