3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.7527 3.6866 -1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 0.1614 1.9756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 5.0436 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 0.4661 -1.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 -0.9486 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 -0.4215 1.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 2.3484 1.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2475 1.9394 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 3.8329 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 1.4664 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 2.6300 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 0.8644 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 4.2310 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.5033 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 1.3667 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 0.7562 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 2.2757 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 1.2088 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8721 0.5567 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 -0.0539 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 -0.1536 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 -0.6128 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -2.0112 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 -2.3351 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -3.0438 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -2.2853 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 1.2242 -2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -3.1456 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -4.3507 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -3.5920 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -4.6248 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 -3.0381 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -3.9449 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 2.2777 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 4.4518 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2064 4.1061 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 1.9167 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 0.8242 3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 2.8169 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 0.9317 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2388 -0.5951 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -0.5291 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -2.4921 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -2.6566 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 -2.8578 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9729 -1.5100 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 1.0370 -3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 0.8881 -2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 2.3007 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 -5.1550 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -3.8060 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 -5.6422 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 -2.0184 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6002 -3.7115 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 -3.2960 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3745 -4.0271 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8194 -4.5351 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
28 33 2 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-benzoyl-5-hydroxy-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3,4-dihydrochromen-2-one
4.2 InChl
InChI=1S/C27H24O6/c1-16(2)15-32-21-11-9-18(13-23(21)31-3)20-14-24(28)33-22-12-10-19(27(30)25(20)22)26(29)17-7-5-4-6-8-17/h4-13,20,30H,1,14-15H2,2-3H3
4.3 InChlKey
UKNJDJJFBFCGIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)COC1=C(C=C(C=C1)C2CC(=O)OC3=C2C(=C(C=C3)C(=O)C4=CC=CC=C4)O)OC
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
