3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.9943 0.1919 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 -2.9251 -0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0643 0.5571 -2.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 -2.5583 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 2.7172 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 0.5532 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 1.0136 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 -0.3947 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3199 1.7733 0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2602 -0.7050 -0.2018 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0714 -0.4172 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 1.0127 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 1.6679 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 0.2028 0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9837 -2.1554 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 1.5252 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 0.3794 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -4.3388 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 0.3463 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 0.5186 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 0.1445 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7364 0.4889 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 0.1149 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7550 0.2871 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 -1.0383 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 2.8186 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0550 -0.5406 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 -0.6327 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -1.1732 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 1.0363 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 1.4497 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 2.2091 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 2.1687 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -0.1783 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 0.9383 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -4.8357 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -4.6413 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -4.6310 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 0.6774 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 0.0060 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6683 0.6231 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 -0.0423 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 0.2640 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
17 19 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 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzoyloxy-2-methoxycarbonyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
4.2 InChl
InChI=1S/C17H19NO6/c1-23-16(20)14-12-8-7-11(18(12)17(21)22)9-13(14)24-15(19)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,21,22)
4.3 InChlKey
PNJFEOGCMIEFTL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1C2CCC(N2C(=O)O)CC1OC(=O)C3=CC=CC=C3
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
