3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.2235 1.2405 2.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 1.0587 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 0.7163 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 1.8507 -1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 -0.5250 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -0.4252 -0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4676 2.1373 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 2.5998 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 1.2750 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 -1.4348 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 2.4743 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 1.1115 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 1.4598 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 0.1085 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 -2.2727 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 0.6156 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 3.3328 -2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5854 0.3186 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 -0.1807 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5740 -0.3254 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8123 -0.0431 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -3.4805 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8113 -1.8388 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -1.6546 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -4.2546 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -2.6128 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 0.5286 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6985 -0.1506 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -3.8208 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5443 0.9928 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0075 0.3136 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4305 0.8852 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -0.8704 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 3.2626 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 3.1832 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 -0.9242 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 -2.1081 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 1.0274 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.9192 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 0.7187 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 4.3521 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 3.3873 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 2.9443 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4222 0.2046 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 -0.6914 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4173 -0.9492 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 -3.8304 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -0.9007 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -2.3159 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -2.2628 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 -1.2604 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 -5.1950 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9205 -2.2753 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6280 0.5580 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3948 -0.5697 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 -4.4231 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 1.4191 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6967 0.2339 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4509 1.2431 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
28 31 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-N,3-diphenylpropanamide
4.2 InChl
InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
4.3 InChlKey
ACDFWSNAQWFRRF-VWLOTQADSA-N
4.4 Canonical SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)NC(CC3=CC=CC=C3)C(=O)N(C)C4=CC=CC=C4
4.5 lsomeric SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)C4=CC=CC=C4
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
