3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
10.5443 0.9079 0.0174 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.6162 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 0.0942 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -1.9639 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6876 0.5164 1.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9790 -0.4247 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 0.2493 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.6475 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 0.5972 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 -0.8847 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 1.4090 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 0.0753 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 0.8492 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 -1.6516 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -0.1497 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 0.3813 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -1.3981 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -0.3970 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 2.6373 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9789 0.2145 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 -0.2580 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 -0.5638 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 -0.9708 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2739 -0.4999 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9906 -0.6573 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8631 0.0885 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3137 -0.2208 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1861 0.5252 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9114 0.3704 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 1.8531 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4781 -1.6972 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 1.8216 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -2.6300 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 0.7491 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -2.2203 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 -0.6399 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 3.4767 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 2.5277 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2690 2.9059 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3889 -0.9316 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 -1.8352 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -1.2814 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5346 -1.1144 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 0.2162 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8667 -0.3475 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6387 0.9845 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3351 2.5614 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7165 1.9347 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8510 2.0940 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5698 -1.6705 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1845 -1.9139 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1132 -2.4838 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 10 2 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4-chlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-2-methylchromen-4-one
4.2 InChl
InChI=1S/C25H21ClO5/c1-15-24(17-6-11-21(28-2)23(12-17)29-3)25(27)20-10-9-19(13-22(20)31-15)30-14-16-4-7-18(26)8-5-16/h4-13H,14H2,1-3H3
4.3 InChlKey
PNAAWNDURGXXTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC3=CC=C(C=C3)Cl)C4=CC(=C(C=C4)OC)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
