3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.6945 -2.2691 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -2.0954 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 3.4127 -2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 -1.1322 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 -2.8047 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 2.2366 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 1.4394 1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.5077 -1.3974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4481 0.0108 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1344 0.7853 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 0.2049 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -1.9785 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.1871 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 2.1128 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.9859 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.9734 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 2.8602 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 2.2900 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 2.7803 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 -2.7384 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -1.8175 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 -1.5587 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9114 -2.0145 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 2.7567 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 -0.8388 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 2.0653 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 -1.9984 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 0.2996 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 0.2711 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 -3.0106 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 0.5597 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 3.8892 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 2.8700 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -3.3512 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -3.3930 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -0.8675 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -0.9912 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5944 -2.5449 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -2.7187 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 3.2633 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1415 -0.2976 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -1.1899 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 -0.1376 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 3.8140 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7379 -1.5204 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 1.7970 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 21 2 0 0 0 0
6 26 1 0 0 0 0
6 46 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-butoxycarbonyl-5-[(E)-2-carboxy-1-hydroxyethenyl]-3,4-dihydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C19H20O7/c1-2-3-7-26-19(25)11-8-14-12(15(9-11)18(23)24)5-4-6-13(14)16(20)10-17(21)22/h4-6,9-11,20H,2-3,7-8H2,1H3,(H,21,22)(H,23,24)/b16-10+/t11-/m0/s1
4.3 InChlKey
ICXRSMFOBZJOEB-YAFRSCOQSA-N
4.4 Canonical SMILES
CCCCOC(=O)[C@H]1CC2=C(C=CC=C2/C(=C\C(=O)O)/O)C(=C1)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
