3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-4.5820 0.9543 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -0.7845 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2602 1.9016 1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 1.5387 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5730 2.6347 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 -0.0951 -0.9459 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5619 -1.1778 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -0.7116 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -0.5569 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7169 0.1280 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 1.0977 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -0.1654 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 -0.9202 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 0.2940 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1763 0.0069 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 -0.8145 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 -0.8917 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 0.3190 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6706 0.3747 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -2.0383 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 -2.0789 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 -0.8762 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 0.2833 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9946 1.5782 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 0.3357 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -1.4811 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -2.0805 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2331 -1.3463 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -0.0566 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -0.2162 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -1.9365 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -0.8119 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 1.1226 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 0.6776 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6052 -0.7782 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6775 0.9482 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3982 -0.2406 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 1.3477 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 -2.9658 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4919 -3.0418 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 -1.8170 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7266 0.3029 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 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 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 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 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7+/t16-/m0/s1
4.3 InChlKey
CFNMUZCFSDMZPQ-MZTACXPWSA-N
4.4 Canonical SMILES
CC1=CC(OC1=O)CC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C
4.5 lsomeric SMILES
CC1=C[C@@H](OC1=O)C/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C
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
