3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-9.4042 0.0786 -0.0817 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 1.2082 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.0867 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -0.1189 -0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 -4.4771 1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -1.0301 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -1.1463 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4826 -2.5185 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 -3.1971 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -3.0748 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 1.9346 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -3.8879 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 0.9936 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 -4.0658 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2505 -0.6996 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 3.3967 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 1.5319 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -2.3482 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -4.0112 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1488 -2.4617 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8089 -3.2811 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 4.1475 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 1.8234 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 3.9846 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 0.8725 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 -0.7806 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 5.4861 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 1.4552 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 5.3232 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.5046 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 6.0739 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 0.7960 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -1.1668 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1493 -0.1480 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8367 -0.9205 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5197 0.0984 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3634 -0.2881 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8557 -1.1975 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 -3.1759 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -2.4123 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 1.8268 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -0.1859 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 -4.4282 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -5.1200 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 -1.7069 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 -4.6482 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 -1.5158 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -1.9034 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8931 -3.3534 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 3.7013 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 2.3373 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 3.4284 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 0.6398 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 6.0703 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 1.6814 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 5.7801 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7078 -0.0081 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 7.1157 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 0.5084 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -1.6604 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 0.1742 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4763 -1.2298 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9107 0.5914 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 19 2 0 0 0 0
14 43 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
24 29 2 0 0 0 0
24 52 1 0 0 0 0
25 30 2 0 0 0 0
25 53 1 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 31 2 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 37 2 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)-N-(4-iodophenyl)propanamide
4.2 InChl
InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37)/t28-/m1/s1
4.3 InChlKey
ROACAFFEBODFFQ-MUUNZHRXSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)NC5=CC=C(C=C5)I
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
