3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-5.6152 2.9375 -0.8069 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.5515 0.5560 0.2168 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -3.9340 -0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 -2.5211 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 1.9821 0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 2.8689 0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -2.1848 -0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -0.1987 0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 -1.1547 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -3.4252 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 -2.2120 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 0.1531 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -3.8336 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -2.6726 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 -1.4108 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 0.7957 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 0.8604 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 -0.0016 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 0.5097 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 1.8858 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 1.2158 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -1.0280 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 1.1846 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 2.5606 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 2.2100 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 1.4069 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 -0.8371 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 0.3803 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 3.9068 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -4.2076 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 -3.3108 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 -1.2341 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 -2.9166 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -4.8128 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 -3.1166 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 -1.9434 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -2.7996 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -0.2840 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 2.1688 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 2.0156 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 -1.9774 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 0.9074 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 3.3459 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9221 -1.6453 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7482 4.3218 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 4.7248 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7862 3.5163 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
4.2 InChl
InChI=1S/C21H18Cl2N2O4/c1-28-15-5-2-13(3-6-15)18-19(24-8-10-29-11-9-24)21(27)25(20(18)26)14-4-7-16(22)17(23)12-14/h2-7,12H,8-11H2,1H3
4.3 InChlKey
JMPJNNOSVCHYOU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)N4CCOCC4
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
