3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 0 0 0 0 0 0999 V2000
-0.2253 -3.2264 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 0.5998 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 -1.6337 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -0.0280 -0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 0.0000 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 0.0088 1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 -2.0951 0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -1.1321 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -2.0640 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.0509 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 -2.2532 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 -0.9749 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -0.1710 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 -0.3404 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -1.0224 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 -1.4623 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -2.4200 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 -3.0797 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 -1.0330 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 -3.0901 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9970 -2.0722 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 -3.1007 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 1.9420 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 -2.3451 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3726 1.1054 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 2.8820 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 -1.8208 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4859 2.3268 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 -0.1741 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 3.3226 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 3.3156 2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5676 -2.3950 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 -0.7599 -2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7278 2.7084 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 3.0808 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 -3.1931 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 4.1969 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1073 4.1898 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8098 -1.9085 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 -0.2733 -2.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8340 3.8440 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 4.2164 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 4.6305 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8815 -0.8475 -2.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 4.5980 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 0.6777 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 -3.3210 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 -3.9263 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -3.8983 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -3.9383 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 2.1062 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 2.1673 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1320 -3.4145 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 -2.2260 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3038 0.9387 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5764 1.2466 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 0.7047 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -0.2537 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6019 -1.0606 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 2.9895 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 2.9778 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5249 -3.2207 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -0.3018 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6195 2.1280 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 2.7939 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 -3.0498 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5758 -3.2033 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7221 -4.1455 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1365 4.5391 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6380 4.5270 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7213 -2.3552 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7668 0.5535 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8009 4.1409 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 4.8034 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3471 5.3108 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 -0.4683 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 5.4821 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 12 2 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 18 2 0 0 0 0
10 15 2 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
14 16 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 37 1 0 0 0 0
30 60 1 0 0 0 0
31 38 2 0 0 0 0
31 61 1 0 0 0 0
32 39 1 0 0 0 0
32 62 1 0 0 0 0
33 40 2 0 0 0 0
33 63 1 0 0 0 0
34 41 1 0 0 0 0
34 64 1 0 0 0 0
35 42 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 43 2 0 0 0 0
37 69 1 0 0 0 0
38 43 1 0 0 0 0
38 70 1 0 0 0 0
39 44 2 0 0 0 0
39 71 1 0 0 0 0
40 44 1 0 0 0 0
40 72 1 0 0 0 0
41 45 2 0 0 0 0
41 73 1 0 0 0 0
42 45 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
45 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dimethoxy-3-phenylmethoxyphenyl)-6,7-bis(phenylmethoxy)chromen-4-one
4.2 InChl
InChI=1S/C38H32O7/c1-40-32-19-18-29(37(41-2)38(32)45-24-28-16-10-5-11-17-28)31-25-44-33-21-35(43-23-27-14-8-4-9-15-27)34(20-30(33)36(31)39)42-22-26-12-6-3-7-13-26/h3-21,25H,22-24H2,1-2H3
4.3 InChlKey
CPJQHYOWEBEXFR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC)OCC6=CC=CC=C6
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
