3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
0.0108 3.0539 -1.2356 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -0.5266 -3.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 1.5066 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 -3.1307 1.4491 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 0.2166 1.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 1.8727 0.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -2.2632 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 -1.8733 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -1.9729 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 -2.5288 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 -1.0089 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 -2.9753 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -0.2480 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -1.2886 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 0.3507 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0789 -2.4348 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.1870 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -1.7520 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6117 -1.5281 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 0.7514 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 1.4708 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 2.5245 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 0.8061 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 0.4554 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 1.3899 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 1.3662 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 1.0153 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 2.5782 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 2.0505 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 3.2804 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 0.0291 -3.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 -1.3325 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -2.7815 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 -1.5453 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 -0.7763 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 -3.3872 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 -3.6167 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4712 -0.5417 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -0.8671 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 -2.8749 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 0.2073 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 -1.6753 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -2.2592 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 -1.3235 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 -1.9925 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 1.0469 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 1.6602 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4962 0.3101 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 3.4639 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 2.4416 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 0.7284 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.1053 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 1.6769 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 1.0875 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 3.8950 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 0.5282 -4.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -0.7513 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 0.7943 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 37 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 28 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
21 29 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetamide
4.2 InChl
InChI=1S/C25H27N3O2S/c1-16(2)17-4-6-18(7-5-17)25-28-20(15-31-25)12-24(29)26-11-10-19-14-27-23-9-8-21(30-3)13-22(19)23/h4-9,13-16,27H,10-12H2,1-3H3,(H,26,29)
4.3 InChlKey
RSQFEOZNIOIZPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NCCC3=CNC4=C3C=C(C=C4)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
