3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-8.8522 0.2339 -2.1314 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9746 -3.1451 1.0355 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0468 0.5219 0.3202 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -1.5200 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 2.5608 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8107 -0.0928 1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1585 1.4460 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 0.2858 0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 -1.3605 -1.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6976 1.0609 2.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 3.0998 -1.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9563 0.0212 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1694 -1.1502 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4954 1.3373 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 1.9027 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 1.5158 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8249 -2.1764 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2501 -2.0759 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2841 -2.5801 -2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5625 -2.5175 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -0.4924 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 -0.0148 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 -0.3171 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 0.8390 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 0.3612 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 -1.1985 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 1.4753 3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 0.4636 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 1.3649 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 1.5306 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 2.5967 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 2.3963 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 0.8769 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5702 1.3173 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 3.0473 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 2.3920 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2637 -0.7798 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5184 -1.5172 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7403 -1.1119 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4652 -2.6095 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9088 -1.7991 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6338 -3.2966 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8556 -2.8916 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4105 -0.1988 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6584 -0.9245 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 -2.0610 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3926 1.2455 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7353 2.0162 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3792 2.9828 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 1.4216 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 1.3508 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 2.2756 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6556 -1.6175 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1905 -3.0722 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6806 -2.9584 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4276 -1.4413 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9390 -1.8771 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4682 -3.5801 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8905 -3.4856 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3560 -1.7876 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 1.6523 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 -1.9577 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -0.6104 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -1.7248 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6174 0.7848 3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 1.7852 4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 2.3617 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 -0.2493 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 0.0453 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 3.8750 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 3.8738 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5859 2.7259 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2923 -0.3365 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 -1.4146 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8690 -1.4963 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6097 -4.1499 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7655 -3.4266 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 21 2 0 0 0 0
5 32 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 61 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 70 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 20 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 2 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 35 1 0 0 0 0
33 34 2 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 42 2 0 0 0 0
41 43 2 0 0 0 0
41 75 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1
4.3 InChlKey
OYONTEXKYJZFHA-SSHUPFPWSA-N
4.4 Canonical SMILES
CC1=C(NC(=C1C(=O)N2CCCC2CN3CCCC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O
4.5 lsomeric SMILES
CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)/C=C\4/C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O
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
