3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.6038 -3.1074 -0.0442 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.2097 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 2.9753 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 1.8444 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 0.2415 1.5060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1481 -0.6944 0.3349 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7769 -0.1173 -0.9694 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8230 0.9446 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 1.1294 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5037 1.2491 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 0.1528 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -1.1753 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 -0.5802 2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -0.3622 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 1.8759 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 1.0868 -3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 -1.1562 -2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 1.1117 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 -2.5758 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -0.9481 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -3.1477 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 -2.3317 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 1.0936 -0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8413 1.9334 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -4.6395 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0512 2.1179 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7380 3.2890 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -1.6057 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5354 -0.8459 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 0.3083 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 1.8972 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 2.0510 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 1.2360 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 2.0553 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 0.7799 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 0.6706 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 0.0734 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 -1.1525 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 -1.2934 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 0.7219 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 2.1112 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 1.1549 -4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -1.7290 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.8029 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -0.9495 -3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 -3.2324 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 0.9829 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7180 1.4029 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 -5.0144 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -5.1141 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -4.9731 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 1.1563 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 2.6795 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 2.6730 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 3.9094 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 3.1650 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 3.8474 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 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 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,6S,11S)-14-bromo-6,15-dimethyl-3,11-di(propan-2-yl)-12-oxa-10-azatetracyclo[7.7.1.02,6.013,17]heptadeca-1(17),9,13,15-tetraen-8-one
4.2 InChl
InChI=1S/C23H30BrNO2/c1-11(2)14-7-8-23(6)10-16(26)20-17-15(18(14)23)9-13(5)19(24)21(17)27-22(25-20)12(3)4/h9,11-12,14,18,22H,7-8,10H2,1-6H3/t14-,18-,22+,23+/m1/s1
4.3 InChlKey
QVKOLENBRPGGSR-VLCIQMGPSA-N
4.4 Canonical SMILES
CC1=CC2=C3C(=C1Br)O[C@H](N=C3C(=O)C[C@]4([C@@H]2[C@H](CC4)C(C)C)C)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
