3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
5.6683 -1.2414 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 -2.5476 -0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6193 1.4024 0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3043 -2.1243 0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 -0.7658 -0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 3.0974 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 0.7446 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -0.5861 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -1.2474 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 0.7451 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 -0.5773 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 1.4150 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 1.1862 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 1.4527 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -0.1549 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 1.8738 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 -0.8145 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 1.0759 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 1.8677 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 -0.1329 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 1.2081 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4745 -1.3574 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -3.1494 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 2.0947 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -2.7475 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3928 -0.7168 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.0760 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 2.4526 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 2.3467 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 -0.6436 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 0.2036 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 2.9115 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1414 1.7447 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 -1.3348 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9951 -2.3187 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2287 -0.5658 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 -2.6552 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -3.2114 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2217 -4.1786 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 2.5536 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 1.4006 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 2.8840 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -3.7866 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -2.7788 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -2.2895 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6576 0.3183 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8917 -1.1828 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3101 -1.2724 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 16 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 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
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+
4.3 InChlKey
ZKYRYELHPFTZTI-SOFGYWHQSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)OC
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
