3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
1.1947 -1.2248 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 2.0456 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 1.0275 -0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 0.8874 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -0.1104 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.3512 -0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2001 0.0405 0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4040 0.3967 -0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5952 -0.9190 -1.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6546 -1.4925 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -2.3592 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 0.8257 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -2.0784 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 0.7938 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 0.2200 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -0.6323 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 1.4039 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -0.3004 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 1.7356 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 1.4189 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 0.8835 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 -1.2108 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 0.0486 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.2196 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 -0.8635 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 -2.0813 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -1.8992 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 -3.0937 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 -2.5526 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.5557 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 2.0750 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4510 2.6522 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6247 1.5745 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 0.6283 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7493 2.3567 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2081 1.1518 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0757 -2.0010 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5546 -1.6726 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7960 -0.6679 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
13 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,5R,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
4.2 InChl
InChI=1S/C17H17NO4/c1-10-4-3-5-11(8-10)18-9-17-7-6-12(22-17)13(16(20)21-2)14(17)15(18)19/h3-8,12-14H,9H2,1-2H3/t12-,13?,14+,17-/m1/s1
4.3 InChlKey
QRJQZLHDZVUXJT-XWEZZZMOSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)N2C[C@@]34C=C[C@@H](O3)C([C@H]4C2=O)C(=O)OC
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
