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
4.0698 -3.8750 -3.2991 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 -4.6911 0.3632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8634 -2.2884 -0.8075 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.1997 2.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 3.3062 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4973 0.6028 -2.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 2.1874 1.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -1.6704 1.2417 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 1.6552 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 0.0528 0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8237 1.5449 0.2489 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0571 0.0859 0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3746 1.4481 1.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2617 1.9540 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -0.8191 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 -0.5803 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.3381 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -1.0518 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8536 -1.8107 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 2.2451 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 -0.7605 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 4.4556 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 3.6551 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 3.3014 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 2.2356 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -2.2046 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -0.9596 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 -2.7666 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0293 1.9069 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 1.8015 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 -1.7170 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 -2.7124 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 0.4468 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 0.3377 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4186 0.0044 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 -3.2651 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 -2.0202 3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -3.1730 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 1.8429 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 0.0965 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 1.4575 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 3.1723 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 1.2009 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 1.9344 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 -2.2805 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 0.0022 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 5.4378 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 4.3821 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 4.4791 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 3.7019 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8328 2.8840 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 4.6168 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 3.2560 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 2.4457 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 4.2077 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 0.7550 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 3.3243 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 -0.1226 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 -3.5259 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8086 2.5530 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 2.1345 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6898 1.9588 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 2.4344 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -1.6794 -3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4618 0.3210 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7854 -0.1994 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1516 0.1254 -3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 -0.3072 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 -1.0788 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -1.9547 4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -3.9924 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4600 0.2765 -3.0945 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,3R,3'S,5'S)-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+/m0/s1
4.3 InChlKey
IDKAKZRYYDCJDU-AEPXTFJPSA-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
