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
0.3537 2.0820 -2.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 -1.7521 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -1.2115 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4969 -0.5643 1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 0.3794 -0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 -1.5918 -0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 1.5115 -1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4136 0.0509 -1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0999 -0.1034 -1.6084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5399 1.3837 -1.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0574 1.6789 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 1.8455 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 -0.6076 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 1.8147 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -1.0266 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 0.1430 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 -2.4974 -0.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9018 -0.8099 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 0.8583 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 -1.9490 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 -3.8612 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0524 -0.5698 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 -1.0476 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 0.6206 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4767 -0.0535 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 -0.3324 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5276 1.2970 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8027 2.4079 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9841 1.7022 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5852 0.2024 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 -0.0652 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -0.4670 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 1.6803 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 2.4997 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 1.8006 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 2.0428 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 1.9617 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 -1.3584 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -2.6316 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -1.3585 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 1.6000 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6196 -1.8737 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 -2.6568 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 -3.7893 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 -4.5741 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7388 -4.2713 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 -0.6323 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 0.1363 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 -1.7841 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 1.2098 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0335 -0.7981 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9897 0.0360 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 1.1804 2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 3.3729 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 2.2209 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1830 2.5029 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5116 0.9347 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0399 2.6388 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5186 1.8441 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4515 1.2718 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7600 -0.0076 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4846 -0.1110 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 36 1 0 0 0 0
14 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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
(1R,5R,6S,7S)-3-(4-methoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
4.2 InChl
InChI=1S/C24H32N2O4/c1-15(2)6-5-7-16(3)25-22(27)20-19-12-13-24(30-19)14-26(23(28)21(20)24)17-8-10-18(29-4)11-9-17/h8-13,15-16,19-21H,5-7,14H2,1-4H3,(H,25,27)/t16-,19-,20+,21-,24-/m0/s1
4.3 InChlKey
OLAUHODKTOCQBC-YPEAGQFRSA-N
4.4 Canonical SMILES
C[C@@H](CCCC(C)C)NC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@@H]1C(=O)N(C3)C4=CC=C(C=C4)OC)O2
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
