3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 1 0 0 0 0 0999 V2000
-1.2332 -1.4291 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 2.9561 0.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -0.0763 -1.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -1.5273 2.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 1.6268 0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 -1.8833 -0.5808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 0.6183 1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -0.1391 1.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4618 0.5479 1.1953 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7172 0.2442 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4525 0.1762 2.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3789 -0.9751 3.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9864 1.8992 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 0.2478 2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 2.6068 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 -0.3160 3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -0.5681 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 3.7862 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 3.0719 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 -0.3609 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 4.8663 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 4.1524 -2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 5.3442 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 -2.8710 -1.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4913 -3.5643 -1.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0262 -3.8741 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3257 -4.5253 -0.4646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2846 6.2192 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -4.8210 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -5.5250 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 -4.2457 -3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 -5.2633 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.4879 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 -0.7350 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 1.5827 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6809 -0.8630 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 1.4546 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 0.2317 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 0.0941 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6635 1.0107 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5669 0.3373 -2.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 0.0932 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7716 0.2448 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 1.0039 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -1.8204 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 0.8741 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 2.1200 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -0.2234 4.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 4.2384 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 3.4302 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 2.2358 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 3.4573 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 4.4614 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 5.7137 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 4.4948 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 3.7058 -2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 5.9723 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -2.1844 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -2.3242 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 -2.7899 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -3.3413 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 -4.4658 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 -3.9109 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.5444 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 7.0895 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 6.5898 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 5.6791 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -5.5703 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 -4.2691 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 -6.1275 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -6.2274 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 -5.0954 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 -4.6058 -3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -3.5361 -3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -5.9973 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 -5.8029 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 -4.5593 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0361 -1.6257 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 2.5410 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1898 -1.8225 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 2.3202 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9634 -0.9361 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6539 0.8161 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4362 2.0708 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7212 0.8352 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2960 1.3706 -2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8357 -0.3227 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5462 0.1358 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 42 1 0 0 0 0
10 17 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 44 1 0 0 0 0
12 16 1 0 0 0 0
12 45 1 0 0 0 0
14 16 2 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 63 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 78 1 0 0 0 0
35 37 2 0 0 0 0
35 79 1 0 0 0 0
36 38 2 0 0 0 0
36 80 1 0 0 0 0
37 38 1 0 0 0 0
37 81 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C34H47N3O4/c1-19(2)23-11-13-24(14-12-23)35-31(38)28-27-17-18-34(41-27)29(28)33(40)37(25-15-9-20(3)10-16-25)30(34)32(39)36-26-8-6-7-21(4)22(26)5/h11-14,17-22,25-30H,6-10,15-16H2,1-5H3,(H,35,38)(H,36,39)/t20?,21-,22-,25?,26-,27-,28-,29-,30+,34+/m1/s1
4.3 InChlKey
RJBNTCUFGNYYFZ-SPMLNBBLSA-N
4.4 Canonical SMILES
C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@H]2[C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C(=O)N2C5CCC(CC5)C)C(=O)NC6=CC=C(C=C6)C(C)C
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
