3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-8.2485 -1.3021 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -1.8093 -0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 0.2216 -0.8116 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -1.4567 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6557 -2.2433 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2653 -0.2952 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.2193 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 -0.3531 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9832 -0.7315 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 0.5883 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 1.0057 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 -0.1901 2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 0.1799 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 1.9393 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 0.9424 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 0.4112 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 0.8132 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6009 -0.3995 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -0.6159 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 1.6335 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 1.8366 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 0.9702 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2475 -0.0358 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8489 -1.3291 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1031 1.1565 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 0.4178 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 -1.3250 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -0.5568 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 1.8582 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8082 1.2280 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9297 0.9324 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6179 -1.1227 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9830 -0.0229 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 0.6242 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -0.8259 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 2.5829 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 2.4570 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 1.8372 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0519 -1.0642 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.0195 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 1.9501 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 -1.5689 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 2.4659 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3383 2.7978 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6966 1.9131 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2805 0.0740 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 39 1 0 0 0 0
2 9 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E)-7-hydroxy-3,7-dimethyl-6-oxooct-2-enoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H22O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,22H,4,8,11H2,1-3H3/b13-10+
4.3 InChlKey
YSRYKTUWDVLRLA-JLHYYAGUSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(=O)C(C)(C)O
4.5 lsomeric SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC(=O)C(C)(C)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
