3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
3.2293 -1.6472 1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -0.7825 1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 -2.2913 0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 0.8197 -1.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 -0.3419 -0.6131 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -2.1655 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2335 -0.5847 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 0.1996 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 -1.5509 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -3.4517 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 1.4648 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 -1.0125 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 1.8311 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -0.1707 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 4.1247 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 -3.2467 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 2.9514 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 0.7717 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 2.3360 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -4.3934 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9349 -3.6630 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 3.0301 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 2.4063 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 2.3987 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 1.3087 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 1.3011 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3607 3.8120 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 5.3681 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 3.5387 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 3.8784 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -5.5804 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 -4.8502 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 -5.8088 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 -1.9180 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -1.1708 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 0.0963 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4069 4.4004 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8173 -1.0492 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -3.0114 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -3.1847 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -4.2706 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4553 0.8103 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 -0.6782 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 2.0861 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -4.2257 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 -2.9546 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 3.2955 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 2.8224 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 2.8108 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3649 0.9482 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 0.8782 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 4.6618 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 3.5991 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8781 2.9418 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 5.2171 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0589 6.2337 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 5.6177 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 4.2144 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 4.8176 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0549 -6.3273 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -5.0299 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -6.7334 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 43 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
13 22 2 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 37 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 29 1 0 0 0 0
19 44 1 0 0 0 0
20 31 1 0 0 0 0
20 45 1 0 0 0 0
21 32 2 0 0 0 0
21 46 1 0 0 0 0
22 30 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
4.2 InChl
InChI=1S/C28H29N3O2/c1-19(2)20-13-15-23(16-14-20)30-28(33)27(21-9-5-4-6-10-21)31(3)26(32)17-22-18-29-25-12-8-7-11-24(22)25/h4-16,18-19,27,29H,17H2,1-3H3,(H,30,33)
4.3 InChlKey
PQAYCXMQTUEDRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N(C)C(=O)CC3=CNC4=CC=CC=C43
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
