3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-0.0783 3.8824 1.3795 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 2.2303 -0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -2.7531 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 1.3926 1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 -0.7032 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -1.0060 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -0.3942 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 -0.8630 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 -2.5030 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 -0.3417 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 0.6447 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 -0.9167 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 1.1984 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -0.3632 -2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 0.6944 -2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 2.4204 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 0.5376 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 1.0997 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 1.1024 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 0.2871 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 -1.4658 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.0229 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -3.1573 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -1.2533 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -1.4103 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 0.1883 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -3.0831 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -2.9529 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 -2.6424 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -0.8184 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 0.7203 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 -0.4385 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 1.0629 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 -1.7384 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 -0.7557 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 1.1211 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 0.0827 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 1.1857 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 1.7767 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 2.1333 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.6747 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 -1.6709 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -2.5555 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 -3.1066 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -4.1990 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
17 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
O-(3-tert-butylphenyl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate
4.2 InChl
InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3
4.3 InChlKey
VTRWMTJQBQJKQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)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
