3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
0.9696 5.7348 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -3.7806 1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3847 2.3545 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 0.1216 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -4.0493 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 1.2335 -1.4712 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7810 3.5912 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 -2.7217 0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 2.7762 -2.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6280 1.2681 -0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3157 1.8848 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 1.9389 -2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 0.4244 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -0.7241 -1.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9142 3.9222 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 0.4124 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 -0.5267 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6504 0.1549 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 2.3460 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 -2.2084 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 -1.1235 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5118 -2.5797 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 0.9321 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 2.1042 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 4.6152 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -3.3336 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6940 3.1054 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 4.3006 2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 1.0454 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -3.4389 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 -3.6744 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7101 -3.2665 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -3.7047 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -2.8887 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 -3.3268 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 -2.9189 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 3.2099 -3.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 0.5994 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 2.4641 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 1.1005 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 2.6089 -3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 1.2205 -3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 -0.3962 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 -0.0319 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 -0.4578 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 4.6889 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 4.4146 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.9480 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.5197 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 -1.1033 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -0.2979 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 1.1325 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 -2.8068 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5047 -2.3667 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 -1.0687 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 -0.5426 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -2.9555 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -3.2045 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 1.4794 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 1.4188 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 1.1451 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 2.8616 4.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 5.0641 3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -2.4214 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -4.0663 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3369 2.4656 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -3.2542 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -4.0216 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 -2.5752 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 -3.3502 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 -2.6252 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 26 2 0 0 0 0
3 29 1 0 0 0 0
3 66 1 0 0 0 0
4 29 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 24 2 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 29 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 35 2 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
4.2 InChl
InChI=1S/C28H35N3O5/c32-26-8-4-7-25-23-13-20(16-31(25)26)15-29(17-23)11-9-22-18-30(12-10-21(22)14-28(34)35)27(33)19-36-24-5-2-1-3-6-24/h1-8,20-23H,9-19H2,(H,34,35)/t20-,21-,22-,23+/m0/s1
4.3 InChlKey
NUTNJKDFYJSSGA-CWBXHPNXSA-N
4.4 Canonical SMILES
C1CN(C[C@@H]([C@@H]1CC(=O)O)CCN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(=O)COC5=CC=CC=C5
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
