3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
2.8249 -2.3872 -1.2046 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -3.5796 -1.3593 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 3.2542 -1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 -0.3576 1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 3.2079 0.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 1.7883 -0.4770 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 0.9061 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -3.5103 1.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 -4.3692 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 2.5906 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 0.5957 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2469 1.7343 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 0.6772 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 2.2271 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 0.3389 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 1.4044 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 1.9250 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8690 0.6244 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 0.0886 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.7066 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -0.1861 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 1.1297 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 -0.9985 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 3.4208 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 -2.9668 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -3.0087 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 -3.8427 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 3.3199 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7918 3.1539 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 0.4577 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -0.2646 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 2.3759 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 1.0464 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 -0.2390 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4123 1.5148 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 -0.2966 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 0.3806 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 1.6749 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7414 0.0053 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 1.5467 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6685 -0.4268 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 -1.3190 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 -1.8755 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 3.0867 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 2.8963 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 4.4928 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -2.6862 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5444 -4.6114 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -4.5395 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 26 1 0 0 0 0
8 27 2 0 0 0 0
9 27 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 22 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 36 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C18H22N4O3S2/c1-11-8-14(25-3)13(9-15(11)26-16-10-20-18(19)27-16)17(24)22-6-4-21(5-7-22)12(2)23/h8-10H,4-7H2,1-3H3,(H2,19,20)
4.3 InChlKey
FARNTXCAKWOTQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1SC2=CN=C(S2)N)C(=O)N3CCN(CC3)C(=O)C)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
