3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-2.6087 1.0562 1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -1.4839 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 2.3002 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9516 1.4048 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8678 1.4363 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 -1.1436 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -0.1251 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2000 -0.9641 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -0.2138 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7818 0.1627 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 -1.3604 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -2.2946 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -2.4013 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 1.2560 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 0.4450 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 -2.0713 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -1.6731 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 0.9087 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5524 -1.1056 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 0.7709 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 0.2244 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1102 -0.0468 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -1.9131 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8285 -1.3868 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 2.1109 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6192 1.1374 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3880 0.4997 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6409 2.6373 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6501 1.8331 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5597 -3.1375 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -3.3117 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5655 1.0755 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 -0.4781 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -1.8340 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 -2.9870 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 -2.2798 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 -1.1867 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -2.7455 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 0.6238 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 1.7473 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.2504 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 0.8446 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -2.9522 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6021 -2.0334 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 2.7579 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1921 -0.1103 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 3.6753 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 2.2436 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2300 1.8612 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 26 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
15 26 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 27 2 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetic acid
4.2 InChl
InChI=1S/C24H20O5/c1-14-19-9-10-21(15(2)23(19)29-24(27)20(14)12-22(25)26)28-13-16-7-8-17-5-3-4-6-18(17)11-16/h3-11H,12-13H2,1-2H3,(H,25,26)
4.3 InChlKey
YLZWOTOTSYYLPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC4=CC=CC=C4C=C3)CC(=O)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
