3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.9947 -1.0587 -2.1267 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -1.5810 0.4167 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 0.3975 1.2058 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 0.0027 -0.9174 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 2.4028 -0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 1.9860 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 1.8114 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -0.5640 0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 -0.3756 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 -0.7979 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -1.3177 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 0.1444 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 0.9765 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 1.4836 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -2.1499 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 -2.6570 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 -0.9585 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 1.8989 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -3.0723 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 -0.2536 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 -0.1835 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 -0.4988 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 1.2911 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 3.0738 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 1.3490 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 -2.6425 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 -3.3895 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 2.9405 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -4.1163 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -0.7307 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -0.4478 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -1.2528 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 -0.6848 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 0.4937 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 3.2652 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 4.0318 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 2.4887 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 2.9419 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
7 23 2 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
21 23 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
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid
4.2 InChl
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
4.3 InChlKey
LUBHDINQXIHVLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC
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
