3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-1.6899 -0.7544 -0.3651 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2066 -0.7457 1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 3.0134 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 -0.7053 -0.4333 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 1.5694 -0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 1.6623 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 0.6200 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -1.8864 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 1.0286 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -1.8912 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 2.2067 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -3.0896 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 0.2171 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 0.9882 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -3.0592 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 2.5732 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -4.2576 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 0.5838 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 -4.2424 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 1.7619 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 0.9123 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 0.4276 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6811 0.6626 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -0.8246 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 4.1972 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 -0.3162 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 -0.0809 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 -0.5704 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 -3.1315 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 -0.6708 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -3.1244 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 3.4723 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -5.1780 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -0.0401 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -5.1522 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 2.0479 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 0.6225 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 1.0417 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 -1.0791 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 -1.4987 3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4764 0.1748 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 4.8809 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 3.9650 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 4.7163 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 -0.6970 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 -0.2786 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2486 -1.1493 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
23 27 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-bis(2-methoxyphenyl)-N-phenyl-1,2,4-thiadiazol-5-imine
4.2 InChl
InChI=1S/C22H19N3O2S/c1-26-19-14-8-6-12-17(19)21-24-22(23-16-10-4-3-5-11-16)28-25(21)18-13-7-9-15-20(18)27-2/h3-15H,1-2H3
4.3 InChlKey
XTHRTBCPBWJYRO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=NC(=NC3=CC=CC=C3)SN2C4=CC=CC=C4OC
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
