3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
-1.0931 2.2169 2.7816 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 5.2804 -0.2403 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -2.6315 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 1.6902 1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 -1.1770 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3592 -0.9781 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -0.4380 -0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1284 0.4646 1.9066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 0.5600 -2.0367 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9591 -1.1149 1.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4521 -2.1005 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2788 -3.3660 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6414 -2.5199 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3923 -4.5473 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -3.9727 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 -1.7537 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 0.6765 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6331 0.2250 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 -0.0700 -0.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5478 -0.8959 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 0.8016 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 -0.0891 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 -0.0732 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 0.8777 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 -0.9049 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 1.7666 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 0.8295 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 -0.5563 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 -0.1970 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -0.3210 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 1.7247 -2.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 0.6588 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5957 -1.9061 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 3.0484 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.4855 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 1.6134 -2.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7911 -2.5176 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 2.4863 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 4.0491 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4244 -2.0927 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 3.7682 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6042 -3.4453 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1841 -3.3929 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -2.4718 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -1.9110 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -5.0529 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9717 -5.2896 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 -4.0215 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -4.5330 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0135 -1.2134 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 1.0987 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 0.0590 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3546 1.0226 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 -1.8888 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 -0.9994 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 0.3249 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 1.7983 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 -0.7303 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 0.9438 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.8799 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 -0.9602 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 2.4577 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 -2.2120 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 3.2830 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 0.4910 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 2.2758 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 1.2126 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2207 -3.3081 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3569 -2.5489 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 4.5473 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 27 2 0 0 0 0
5 30 2 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 50 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 60 1 0 0 0 0
9 30 1 0 0 0 0
9 32 1 0 0 0 0
9 67 1 0 0 0 0
10 28 1 0 0 0 0
10 40 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 30 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 31 1 0 0 0 0
25 28 2 0 0 0 0
25 33 1 0 0 0 0
26 34 2 0 0 0 0
26 35 1 0 0 0 0
29 32 2 0 0 0 0
29 61 1 0 0 0 0
31 36 2 0 0 0 0
31 62 1 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 63 1 0 0 0 0
34 39 1 0 0 0 0
34 64 1 0 0 0 0
35 38 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 40 1 0 0 0 0
37 68 1 0 0 0 0
38 41 1 0 0 0 0
39 41 2 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
4.2 InChl
InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
4.3 InChlKey
AZAANWYREOQRFB-SETSBSEESA-N
4.4 Canonical SMILES
C1CCC2(C1)C(=O)N(C(CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4
4.5 lsomeric SMILES
C1CCC2(C1)C(=O)N([C@@H](CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(C[C@@]6(C5)C7=C(NC6=O)N=CC=C7)C=C4
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
