3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
0.6852 -1.7774 0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 -1.9345 -2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -1.9392 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 -0.8316 -1.8953 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 -2.1452 1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 -1.8374 1.6924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 -1.5701 -0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 1.9301 0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 -3.8754 1.5519 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.4947 -0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5587 -1.1479 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 0.1207 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.0936 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 0.5849 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8717 -1.4011 -2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -1.5263 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 -1.1686 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 1.8719 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 -0.5444 -1.1371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0566 0.7340 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 2.8297 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 2.1096 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 -3.1591 2.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 1.3859 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 -2.2037 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 4.0250 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 3.3050 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 -2.9512 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 -1.2690 2.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 2.3606 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -3.2687 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 4.2626 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 1.1418 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 2.6849 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 -4.3760 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1657 -2.6324 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 3.0001 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 3.6206 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 3.9381 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 4.2420 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 -0.3404 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 -1.5594 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 0.9298 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 0.5546 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -2.4431 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -2.9791 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 0.3587 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 0.7794 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 -2.1138 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 -0.5800 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 -0.3396 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 0.5202 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 1.4451 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 2.6693 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 1.3816 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -1.8538 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -4.1181 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 -3.2839 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 -2.8589 3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 4.7747 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 3.4917 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -3.4741 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 -3.7049 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9508 -2.5999 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -0.4754 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 -0.8259 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7847 -2.0233 3.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 5.1946 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 0.4801 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 1.9547 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 -4.7891 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 -4.0073 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 -5.1998 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3926 -1.8058 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 -2.2244 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 -3.3636 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6914 2.7790 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 -3.1597 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -4.2887 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 3.8580 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 4.4371 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 4.9745 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 25 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
7 56 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 70 1 0 0 0 0
9 31 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
22 27 2 0 0 0 0
22 55 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 30 1 0 0 0 0
24 33 2 0 0 0 0
25 31 1 0 0 0 0
26 32 2 0 0 0 0
26 60 1 0 0 0 0
27 32 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
30 37 2 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
34 38 2 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 40 1 0 0 0 0
38 80 1 0 0 0 0
39 40 2 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
4.2 InChl
InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1
4.3 InChlKey
VQPFSIRUEPQQPP-MXBOTTGLSA-N
4.4 Canonical SMILES
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC(C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N
4.5 lsomeric SMILES
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N
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
