3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-5.4217 -1.8062 4.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 -5.3257 0.3376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -2.4827 1.1220 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 -0.0835 -2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 2.5385 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 -1.8576 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1897 -0.1322 1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 1.9685 -1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 -0.8779 -0.7204 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 0.3569 -0.7662 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8103 2.0856 1.7098 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 0.3315 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9830 1.8499 -0.4406 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7543 -0.1992 -0.5188 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0882 0.8434 -1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2240 2.6953 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -0.1077 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 -0.2103 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 4.2091 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 -1.5842 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -0.8171 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 1.3621 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 0.0879 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 4.3713 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 4.9622 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 4.8327 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -2.6784 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 -1.7819 -2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -1.3544 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -0.4461 3.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 -1.1621 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -3.9704 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -3.0739 -2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -4.1681 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 0.4643 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 -0.6453 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 1.6956 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 -0.5235 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2109 1.8173 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0558 0.7077 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 -2.7267 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4084 0.8352 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 2.1794 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 -0.1753 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 0.5504 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 2.8536 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 2.3075 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 2.5772 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 -1.3406 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 0.6369 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 5.4288 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 3.8395 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 4.0158 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 4.8813 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 4.5516 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 6.0273 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 4.5476 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 4.5865 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 5.9278 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 -0.9882 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 -1.9017 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -0.2988 4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 -0.5682 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 -3.2298 -4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 -5.1692 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 2.5994 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2491 -1.3984 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 2.8017 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -3.6005 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 -2.2302 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 -3.0620 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7522 2.2022 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2439 2.9237 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 32 1 0 0 0 0
3 27 1 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 36 1 0 0 0 0
6 41 1 0 0 0 0
7 42 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 46 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 49 1 0 0 0 0
10 22 1 0 0 0 0
10 35 1 0 0 0 0
10 63 1 0 0 0 0
11 42 1 0 0 0 0
11 72 1 0 0 0 0
11 73 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
23 30 2 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
28 33 2 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
38 67 1 0 0 0 0
39 40 1 0 0 0 0
39 68 1 0 0 0 0
40 42 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
4.2 InChl
InChI=1S/C31H31Cl2FN4O4/c1-30(2,3)14-23-31(18-10-9-16(32)13-21(18)37-29(31)41)24(17-6-5-7-19(33)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41)/t23-,24-,26+,31+/m0/s1
4.3 InChlKey
MURAVORBGFDSMA-ISKXDESKSA-N
4.4 Canonical SMILES
CC(C)(C)CC1C2(C(C(N1)C(=O)NC3=C(C=C(C=C3)C(=O)N)OC)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
4.5 lsomeric SMILES
CC(C)(C)C[C@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NC3=C(C=C(C=C3)C(=O)N)OC)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=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
