3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-4.3080 1.9590 -1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 2.9503 1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 -0.1001 2.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7197 -0.5741 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 0.1830 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -0.8340 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 1.5263 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 -0.2530 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 0.6749 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 2.0285 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7543 -1.3912 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 2.4541 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 -2.6720 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 0.2098 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9925 -3.1653 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 -3.7495 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 0.1432 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -0.2532 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 -0.3370 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 3.3592 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -0.4035 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2550 -0.3481 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 -0.4835 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4820 -0.4280 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 -0.4957 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 -0.3709 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 -1.6032 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -1.3084 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4546 -0.6573 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 3.5177 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 -2.3512 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6158 -3.9164 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5438 -3.6137 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -3.3987 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -4.5306 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4510 -4.2164 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 0.4550 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 -0.5285 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 3.8343 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 3.9343 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 3.7095 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 3.5236 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -0.4191 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 -0.2947 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 -0.5409 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3989 -0.4364 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -0.5710 -0.9054 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 10 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
4.3 InChlKey
ZUGCRBMNFSAUOC-YRNVUSSQSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C=C1OC)O)C(=O)C=CC2=CC=C(C=C2)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)O)C
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
