3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-5.0946 -0.5898 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 1.6280 0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 0.8317 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 -1.2474 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 0.6900 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 0.0933 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -0.0311 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 1.0798 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -0.6805 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 -0.8117 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -0.7698 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 -0.8991 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 0.4538 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 -0.0240 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 0.2178 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2828 1.3362 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 -0.6407 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -0.6367 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 1.6715 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 1.7641 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 -1.6722 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 -0.1325 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 -0.3602 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -1.8022 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 -0.2757 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 -1.8093 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -1.9343 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 -0.4991 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 1.7036 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0282 -0.2911 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 1.9830 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1669 1.9793 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 0.9433 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 -1.5975 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 -0.1067 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 -0.8924 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 -0.0931 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -1.5856 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4131 -0.9012 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
4.2 InChl
InChI=1S/C13H21NO4/c1-11(2,3)18-10(17)14-13-6-4-12(8-13,5-7-13)9(15)16/h4-8H2,1-3H3,(H,14,17)(H,15,16)
4.3 InChlKey
MYRVWLDKDQQUCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC12CCC(C1)(CC2)C(=O)O
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
