3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
1.0058 -1.4546 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 1.4872 -0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 2.4799 -0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 2.0077 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 0.4075 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -0.6248 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 -0.9275 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 0.6820 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -1.3148 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 1.2969 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 0.8894 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -1.7906 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 -1.3665 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 -1.9164 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 0.0241 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 -1.3132 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -2.0197 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 -2.5696 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 -2.6212 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 2.1002 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 2.9179 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 3.6263 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0649 1.9271 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -2.8334 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 -0.9105 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -1.8826 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 0.3923 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 -1.9834 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -2.0613 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 -3.0374 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 -3.1300 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 2.9321 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 4.2249 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2133 3.6330 1.7994 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 8 1 0 0 0 0
2 20 1 0 0 0 0
3 10 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-oxo-2-phenylchromen-3-yl) prop-2-enoate
4.2 InChl
InChI=1S/C18H12O4/c1-2-15(19)22-18-16(20)13-10-6-7-11-14(13)21-17(18)12-8-4-3-5-9-12/h2-11H,1H2
4.3 InChlKey
HJZAMGOUMHMUOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)OC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
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
