3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-3.4814 -2.2875 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 1.8440 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2474 0.1063 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 2.1548 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9952 1.4843 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 -1.3043 2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.0799 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -0.5354 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 -0.9351 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 0.7655 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 1.3011 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -0.6385 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0567 -0.7866 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -1.6204 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -0.3308 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 0.9810 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -0.4096 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 -0.1040 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 1.8266 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -1.4048 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 0.9713 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -3.0815 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 3.1318 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0184 -1.0483 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 -1.4051 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -2.6405 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 0.2638 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 1.9632 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 -1.0224 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 2.9028 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -2.2921 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 1.7167 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 -4.1290 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 -2.9645 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4857 -2.8965 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.2751 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 3.3329 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 3.8692 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5771 0.7541 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9926 -0.6960 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -1.6142 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 -1.6720 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 3 0 0 0
13 25 1 0 0 0 0
14 20 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3
4.3 InChlKey
CWMMCBXYWVPWJL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)O)O)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
