3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
-2.3158 3.7802 0.5678 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 0.4947 -1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2383 -1.2314 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5581 -3.2689 0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -0.1007 -1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 -0.0755 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 1.5588 -0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 1.9962 -0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -0.6325 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 -0.7640 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 0.2988 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 0.5778 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 0.8275 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 1.3974 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 1.6559 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 -0.0691 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 1.9381 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 2.2221 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0043 -0.8374 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 3.4401 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1371 -2.1787 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0060 -0.1965 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 2.2866 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2795 -2.8841 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2402 4.4075 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0753 -2.8867 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1483 -0.9021 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2852 -2.2459 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7065 0.8943 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 -0.2466 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2114 0.8449 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6695 -1.1764 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9781 -0.1043 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8521 -2.3398 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6488 -1.4249 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -2.4956 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7999 -2.5597 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 -1.6003 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.2214 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0086 -1.8126 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -0.2766 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 0.5919 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 1.6387 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 2.5838 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 0.8501 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -3.9317 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 3.9379 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2988 5.2875 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 4.7602 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 -2.9279 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3611 -3.9188 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8954 -2.3816 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9312 -0.4052 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8344 0.8835 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1447 1.8447 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1745 -2.7952 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4762 2.7055 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8397 0.8062 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -1.5212 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4983 -3.4141 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3649 -3.1335 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8823 -2.4848 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 32 1 0 0 0 0
3 37 1 0 0 0 0
4 34 1 0 0 0 0
4 37 1 0 0 0 0
5 31 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 23 2 0 0 0 0
8 23 1 0 0 0 0
8 31 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 25 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
30 35 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)
4.3 InChlKey
LINHYWKZVCNAMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C
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
