3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.7523 2.5277 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -0.5818 -1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 4.0118 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 0.1718 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 1.2008 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 0.4836 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 0.9732 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 -0.3204 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 -1.1244 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 -0.4710 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 -1.3676 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0225 1.7592 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 2.1011 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 2.8598 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 -1.1144 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6260 -0.7327 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 -1.4969 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 -2.0262 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6757 -1.6442 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9095 -2.2910 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 -1.1396 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -0.8248 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9618 -0.4815 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 -0.0634 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6927 -0.5819 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9085 0.2625 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -0.2559 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6569 0.1662 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 -1.9655 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -2.3820 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 2.0503 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 1.8382 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 2.4130 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 2.9572 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4168 -0.9194 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4559 -0.2375 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 -1.4799 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 -2.5090 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2759 -2.5301 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3107 -1.8509 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7267 -3.0011 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -1.1815 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -0.8256 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 0.0477 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 -0.9104 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.5963 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6319 -0.3308 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7126 0.4211 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 3 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methyl-4-phenyl-7-(3-phenylprop-2-enoxy)chromen-2-one
4.2 InChl
InChI=1S/C25H20O3/c1-18-23(27-16-8-11-19-9-4-2-5-10-19)15-14-21-22(17-24(26)28-25(18)21)20-12-6-3-7-13-20/h2-15,17H,16H2,1H3
4.3 InChlKey
HVTQTZZLLLUKOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)OCC=CC4=CC=CC=C4
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
