3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-7.1146 2.0024 0.5853 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 0.6836 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 0.8105 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 1.1585 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9091 -0.6208 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 -0.6196 -0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -1.7725 -1.4859 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 -2.4848 0.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4309 -1.6553 1.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1487 -2.2389 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -1.0862 -0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5985 -3.3985 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -2.8195 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 -0.1765 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 0.4666 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 1.7926 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 -0.0249 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 1.8612 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 3.0671 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 1.5548 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1291 -0.5895 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 1.1437 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3651 0.0146 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2790 1.7479 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 1.1833 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 -2.9305 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -1.2779 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -3.1552 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 -1.5208 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 -1.1102 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -3.3825 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -4.4352 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -3.5741 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 -2.4898 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 -1.4585 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 2.6897 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 1.9841 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3706 0.9282 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 3.9517 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 3.0904 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 3.2095 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7764 2.2270 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 1.7342 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 0.5249 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 1.6447 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2694 -0.4277 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 2.6583 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 -2.1619 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 -2.2484 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (1R,3S,4S)-3-[(2-amino-4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
4.2 InChl
InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-6-4-10(8-12)15(22)16(23)21-14-7-5-11(19)9-13(14)20/h5,7,9-10,12,15H,4,6,8,20H2,1-3H3,(H,21,23)/t10-,12+,15-/m0/s1
4.3 InChlKey
XETMMGXIMOZVQV-NVBFEUDRSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC3=C(C=C(C=C3)Br)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NC3=C(C=C(C=C3)Br)N
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
