3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-4.6771 -4.1176 -2.2249 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 -4.5705 2.1152 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 -1.9084 2.4927 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 0.5838 2.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 2.7431 1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2816 0.2291 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 2.4390 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -1.0674 1.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 1.5899 -0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 0.2700 0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8996 1.6988 -0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0754 0.1966 0.6336 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4021 1.4505 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0999 2.4410 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 -0.7758 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 -0.0098 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 3.5716 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -1.1255 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 -1.5205 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 1.9999 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -1.0551 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 3.0395 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 4.2278 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 4.6440 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 2.0005 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -2.1221 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -1.3426 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 -2.5533 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 2.1149 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 1.0594 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -2.0970 -2.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 -2.8404 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3150 0.7533 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1357 -0.3060 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 -0.1959 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 -3.3358 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -2.5562 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -3.5529 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 1.6339 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 0.3682 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4525 1.3321 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 2.6955 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8644 2.8401 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 1.7210 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 -1.4676 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 -0.4787 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 3.8037 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 2.1664 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 2.7592 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7057 3.4978 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6392 4.6394 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 5.0459 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 4.3042 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 4.9671 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 5.5344 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 0.9371 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 2.9977 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -0.6019 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 -3.1159 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 2.6528 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4199 2.7122 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 0.9170 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7156 1.5240 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7526 -2.3221 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 0.9139 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 0.2891 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6871 -0.8880 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 -0.8485 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -1.1887 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -2.7263 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 -4.4936 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6623 -0.4126 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 36 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 35 1 0 0 0 0
6 72 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 42 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 45 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
21 31 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 57 1 0 0 0 0
26 36 1 0 0 0 0
27 37 2 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 34 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
4.2 InChl
InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23+,25-,29+/m1/s1
4.3 InChlKey
IDKAKZRYYDCJDU-YJRDPZTCSA-N
4.4 Canonical SMILES
CC(C)(C)CC1C2(C(C(N1)C(=O)NC3CCC(CC3)O)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)NC3CCC(CC3)O)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
