3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-4.3911 1.6579 -0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0765 -2.9950 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4612 -0.6451 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 0.6024 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 1.9181 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 -0.5489 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 0.5448 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 -1.7577 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 2.5430 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 -0.6640 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4733 -1.8152 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -0.5228 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 2.8702 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 -0.8135 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -0.7692 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 3.4666 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 2.7029 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 -0.6738 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -0.8221 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7990 1.5046 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 -0.6313 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 -0.7797 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 -0.6843 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 -2.9826 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9882 -0.7056 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 1.7782 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 2.6394 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -2.6651 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 2.7380 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.7148 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -0.2216 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 -1.0820 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 2.8237 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1341 3.5869 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 4.4546 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 2.1610 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 2.1669 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 3.6875 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 -0.6293 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -0.9165 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2492 2.4885 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 0.8318 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0574 1.2155 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 -0.5567 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6852 -0.8293 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8045 -4.0037 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8203 -2.3445 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 -2.7267 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0790 -0.6620 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7428 -1.6551 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6787 0.1597 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
12 14 2 3 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dimethoxy-3-[2-(4-methoxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene
4.2 InChl
InChI=1S/C22H26O3/c1-16(2)6-13-21-18(14-20(24-4)15-22(21)25-5)10-7-17-8-11-19(23-3)12-9-17/h6-12,14-15H,13H2,1-5H3
4.3 InChlKey
BDUQKWXSHWYDGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C=C1OC)OC)C=CC2=CC=C(C=C2)OC)C
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
