3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.4285 -0.5182 0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 -1.5086 2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 1.6840 -0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -2.1537 -2.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 -2.9180 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 -0.0807 0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 -0.9719 -0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4702 -1.4489 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 0.0531 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 1.0154 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4373 -0.2970 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -0.6452 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 0.9436 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 -0.1206 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 1.8497 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 -2.1105 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 0.2880 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 0.1535 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 0.7131 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 1.6876 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 1.3517 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0110 1.2172 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 1.8163 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -0.1647 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8342 -2.1252 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 -2.0376 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -0.8667 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 2.6002 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 -0.0660 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 -0.3050 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 0.6121 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4847 2.3221 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6777 1.8184 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 1.5795 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 2.6447 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 -2.8968 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 16 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 22 2 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C17H13NO5/c19-15-12-8-4-5-9-13(12)16(20)18(15)23-14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/m1/s1
4.3 InChlKey
XCNSISBVCBBKDX-CQSZACIVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)O)ON2C(=O)C3=CC=CC=C3C2=O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)ON2C(=O)C3=CC=CC=C3C2=O
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
