3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
5.3949 -0.2536 0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -2.5272 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4119 2.6539 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5693 1.0560 -0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -2.3762 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9126 0.8470 0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8863 -0.2565 0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4558 0.9585 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4485 0.4151 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5060 2.1228 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8069 -0.4111 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9557 0.2348 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2105 3.2086 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 -1.3971 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -1.0980 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 0.2196 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -2.1351 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.5371 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 0.5000 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -1.8547 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -0.5798 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 0.7755 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2349 1.3290 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3176 0.5272 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8467 -1.3817 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 -1.1647 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 -1.1589 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1236 -0.8282 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -0.4596 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 3.4031 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6209 0.1684 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0728 1.5659 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1009 1.4491 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1737 1.0636 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0412 -0.5721 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0968 2.4245 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5838 2.0393 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1073 -1.0712 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -0.8787 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2980 -0.3061 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2568 -0.3540 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4934 1.1876 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6032 4.1592 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1430 3.3725 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7057 3.0467 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 1.0572 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.1678 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 1.5314 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 -2.7105 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 0.7305 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1067 1.3688 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 -2.4396 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3880 -2.2466 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9166 -1.5105 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 0.6154 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 3.0531 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 3.4300 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5787 4.4358 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5444 0.7563 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7683 -0.6205 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4704 -0.2329 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 23 1 0 0 0 0
3 30 1 0 0 0 0
4 24 1 0 0 0 0
4 31 1 0 0 0 0
5 27 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
7 50 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
26 29 2 3 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(diethylamino)ethyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
4.2 InChl
InChI=1S/C24H30N2O5/c1-5-26(6-2)15-16-31-24(28)19-9-11-20(12-10-19)25-23(27)14-8-18-7-13-21(29-3)22(17-18)30-4/h7-14,17H,5-6,15-16H2,1-4H3,(H,25,27)
4.3 InChlKey
UMPMSVABOOUQEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C=CC2=CC(=C(C=C2)OC)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
