3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
4.3930 -1.2964 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 -5.5777 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -3.6547 -0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5874 0.7234 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3103 2.2784 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 0.7354 1.0699 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4090 0.1037 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 0.8598 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -1.4023 2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 2.0501 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 0.9793 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -2.0509 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 1.9404 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -3.5647 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 1.0857 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 1.0624 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 2.7163 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 -0.0581 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 2.3457 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 -4.2314 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 0.9603 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 2.6141 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 1.7362 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3464 0.0581 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1572 2.4618 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9446 1.3182 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3975 1.6302 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 -6.3534 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 0.5302 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 0.2435 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 0.5399 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 1.7137 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -0.0149 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 -1.8417 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -1.6451 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 2.6536 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 2.6266 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 0.1172 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 1.8540 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 -1.6253 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 -1.8320 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -4.0100 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 -3.7833 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 0.4598 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 3.4047 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 3.2447 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 0.2656 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 3.2277 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9721 -0.8243 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6230 3.4427 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0234 1.4088 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 -1.9650 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -6.2456 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -6.0492 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -7.4034 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5553 0.1601 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3338 1.4663 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9193 -0.2165 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 20 2 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 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 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 22 2 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
4.2 InChl
InChI=1S/C23H29NO5/c1-28-22(26)9-5-6-15-24(16-14-19-7-3-4-8-21(19)25)17-18-10-12-20(13-11-18)23(27)29-2/h3-4,7-8,10-13,25H,5-6,9,14-17H2,1-2H3
4.3 InChlKey
REXQBEYYHXLNSO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCN(CCC1=CC=CC=C1O)CC2=CC=C(C=C2)C(=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
