3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-1.3780 -3.0103 -0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 0.5002 -1.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 0.4237 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -2.5788 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -2.2238 -0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 -0.8516 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -0.9833 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 0.2763 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 0.2244 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 0.1125 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 0.3646 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.2378 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 0.4137 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 -2.2120 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 1.2272 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 0.0434 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 0.3749 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 0.2868 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 2.2726 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3178 1.0890 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 2.2035 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 1.8093 -2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4697 1.2218 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 0.3947 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 0.1693 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 1.2882 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 -0.8138 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 0.2559 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 3.1310 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 1.0354 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 3.0153 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7174 0.3872 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 2.3498 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 1.7117 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 2.3678 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
5 7 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 3 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 18 2 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
4.2 InChl
InChI=1S/C17H13NO4/c1-21-15-10-11(7-8-14(15)19)9-13-16(18-22-17(13)20)12-5-3-2-4-6-12/h2-10,19H,1H3
4.3 InChlKey
LRCZCFNUNZQGGK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=C2C(=NOC2=O)C3=CC=CC=C3)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
