3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.1530 1.0429 -1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 2.3719 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 -1.7409 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -1.9671 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 -1.2775 -1.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1520 -1.0644 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 3.5833 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 1.8751 2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 0.0114 -0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 -0.8384 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0089 0.2096 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -0.2694 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7540 0.9962 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 0.7279 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 -0.6982 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 -0.0197 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 1.4592 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -1.7423 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -0.3538 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -1.3957 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5679 -2.0881 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -0.0058 0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4501 -0.7036 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6829 1.4155 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 -0.9782 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 -0.8258 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 2.2761 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2316 -1.8114 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -0.9467 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9548 0.8883 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0039 -0.2473 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3651 0.6144 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9669 2.0600 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -2.3001 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 0.1916 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 -2.9021 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -0.5117 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 -0.6548 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 0.2693 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6433 1.8946 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7315 1.4002 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 0.7491 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 -1.8053 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 4.1477 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 43 1 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 44 1 0 0 0 0
8 27 2 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 15 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 17 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 26 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 27 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanedioic acid
4.2 InChl
InChI=1S/C18H17NO8/c20-15(19-13(17(23)24)7-16(21)22)8-26-9-4-5-11-10-2-1-3-12(10)18(25)27-14(11)6-9/h4-6,13H,1-3,7-8H2,(H,19,20)(H,21,22)(H,23,24)/t13-/m0/s1
4.3 InChlKey
SAGDIVIDRJDDCK-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3)OCC(=O)N[C@@H](CC(=O)O)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
