3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
0.0186 1.8398 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 2.1313 2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 2.1215 -2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 -0.4665 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 -0.4815 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 1.1294 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 1.1286 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 0.2554 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 0.2527 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 1.2816 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 1.2702 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 -1.3998 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -1.4169 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -0.3143 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -0.3400 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 0.5597 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 0.5359 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 -2.7997 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 -2.8116 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 2.2289 3.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6640 2.2079 -3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -3.4551 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -3.4576 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 0.1405 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 0.1457 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 -0.9964 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 -1.4449 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -1.0082 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1277 -1.4731 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -0.8723 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 -0.9077 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 0.6266 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 0.5942 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -3.3112 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -3.3277 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 2.9477 3.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 2.6287 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 1.2762 3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 2.9298 -3.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 2.5982 -2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 1.2534 -3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 -4.4672 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 -2.9978 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -4.4665 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -2.9954 3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-2-(2-methoxy-5-prop-2-enylphenoxy)-4-prop-2-enylbenzene
4.2 InChl
InChI=1S/C20H22O3/c1-5-7-15-9-11-17(21-3)19(13-15)23-20-14-16(8-6-2)10-12-18(20)22-4/h5-6,9-14H,1-2,7-8H2,3-4H3
4.3 InChlKey
QUMLWZVIUQVCNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC=C)OC2=C(C=CC(=C2)CC=C)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
