3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
7.1971 1.7429 -2.1215 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7979 1.1323 -0.7916 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3018 2.5541 -0.1066 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0887 0.4214 -0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -2.5297 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -1.0532 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 -0.9604 0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -0.4809 0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -1.9354 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -1.4443 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -1.4371 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9515 -1.7218 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 0.1958 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 -1.7565 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 0.3444 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9016 -0.7781 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8451 1.0944 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -0.9476 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 0.3817 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 1.4348 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 -3.2203 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 -1.4027 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4557 2.1150 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 1.8070 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3695 3.1675 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 2.8594 1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 -0.6186 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 3.5396 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 0.4246 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 -1.7975 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 0.2887 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4108 -1.9332 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -0.8902 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4594 1.4038 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -2.9512 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 -2.0190 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 -0.4602 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 -2.1183 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 -2.4397 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 -0.8007 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3984 -2.0229 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8115 -2.6222 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 0.7468 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2785 -0.0198 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8810 -1.2528 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5313 -0.5279 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 1.4067 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0462 1.9995 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.2733 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -3.6373 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 -3.4971 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 -3.7162 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 1.8394 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 1.2863 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 0.4117 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 3.6962 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0238 3.1487 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 4.3580 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 1.3455 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 -2.6498 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8747 -2.8508 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2837 -1.0148 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 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-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
4.2 InChl
InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
4.3 InChlKey
NCZYSQOTAYFTNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F
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
