3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
0.5580 1.5963 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 1.2351 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1750 0.1199 -1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 0.0846 -1.9122 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 0.2701 1.4441 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 1.5783 1.6522 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 -1.4166 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -0.6399 -1.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5294 -0.5145 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 -1.6036 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 -2.8104 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 -0.0521 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 -2.4671 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 -3.6981 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -3.8302 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 0.4757 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 0.7624 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 0.8777 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 0.9766 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 0.9190 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 1.5545 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4014 0.3112 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -0.1744 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1087 1.9693 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 1.6649 2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 0.4215 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5188 1.0984 2.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -1.5758 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7002 3.3763 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 -0.5091 2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 -1.3014 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 -1.0508 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 0.2827 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 -0.6380 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 -2.0818 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 -2.7114 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -3.3352 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 0.8984 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -0.7562 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 -1.9540 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 -2.6009 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -4.6926 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -3.2939 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -4.3957 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -4.4041 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 -0.8744 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 1.9949 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 0.6724 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 2.0240 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8594 -0.2204 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 2.1967 3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0812 -0.0198 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 1.1853 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6846 -1.9170 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -2.2339 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 -1.7024 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 3.4460 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 3.9736 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 3.8303 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5521 -0.7924 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6340 0.0901 3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -1.3947 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-2-benzoyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2-azaspiro[4.5]decane-4-carboxamide
4.2 InChl
InChI=1S/C24H32N4O2/c1-17-20(18(2)27(3)26-17)14-25-22(29)21-15-28(16-24(21)12-8-5-9-13-24)23(30)19-10-6-4-7-11-19/h4,6-7,10-11,21H,5,8-9,12-16H2,1-3H3,(H,25,29)/t21-/m0/s1
4.3 InChlKey
OBOVMJRAZVUFDI-NRFANRHFSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1C)C)CNC(=O)[C@@H]2CN(CC23CCCCC3)C(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
-
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
