3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
4.7657 -2.4219 0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2503 4.4571 -1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3274 5.1794 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2617 3.8757 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 -2.8286 -0.4712 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8286 -1.5317 0.3949 N 0 0 1 0 0 0 0 0 0 0 0 0
7.2217 3.5347 -0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -3.0208 -1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3703 -2.8186 0.9732 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6186 -3.8301 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 -2.7682 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -1.6649 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 -3.8992 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 -1.2733 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -3.5060 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5944 0.1738 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 1.1288 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2750 0.5597 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 -4.0015 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -2.6464 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5689 2.4694 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 1.9004 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 -3.6375 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -2.2823 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2493 2.8555 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -2.7779 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5903 4.2534 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1079 -1.0861 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3004 -0.7289 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 -0.0980 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.6164 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 1.2473 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7997 1.6046 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1578 2.9956 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 5.0906 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 4.8792 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -3.4198 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -3.0615 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -4.8194 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 -3.9394 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4411 -1.8498 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -3.6233 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 -0.8344 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 -1.7032 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 -4.1214 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 -4.8457 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 -1.9294 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 -1.4958 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 -4.6723 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 -2.2575 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 0.8406 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5567 -0.1741 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 3.1981 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1326 2.1569 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 -4.0262 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 -1.6295 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 5.4027 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9632 -1.4948 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 -0.3495 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5806 0.8713 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 1.9872 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 5.9567 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7234 5.6138 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 28 1 0 0 0 0
2 27 1 0 0 0 0
2 57 1 0 0 0 0
3 27 2 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 34 2 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 22 2 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 24 2 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
4.2 InChl
InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1
4.3 InChlKey
GERJIEKMNDGSCS-DQEYMECFSA-N
4.4 Canonical SMILES
C1C2CN(C1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O
4.5 lsomeric SMILES
C1[C@H]2CN([C@@H]1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O
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
