3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.8934 -1.0914 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -2.7395 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 1.8813 0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -1.0435 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 0.5434 -1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 0.6934 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 -0.3435 0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0383 0.3264 -0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1215 0.0491 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 0.5219 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -1.5702 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 2.1522 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 0.3857 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -0.5607 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 1.0046 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 1.0539 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 0.2626 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 0.6148 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 -0.5804 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -1.5600 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 0.8552 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -0.7968 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 -0.1036 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 1.5617 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 2.8400 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 2.4976 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 2.2818 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 1.0876 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 0.4792 2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -0.6204 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 0.3626 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -1.3121 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 -0.9250 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 -0.2156 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 2.1053 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 1.0034 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 1.5964 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7086 -0.7116 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 -2.6175 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R)-N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
4.2 InChl
InChI=1S/C15H19NO4/c1-13(2)14(3)6-7-15(13,20-12(14)18)11(17)16-9-10-5-4-8-19-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)/t14-,15+/m0/s1
4.3 InChlKey
ZTXFPBDBGJWCJQ-LSDHHAIUSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)NCC3=CC=CO3
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
