3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 0 0 0 0 0 0999 V2000
1.6619 -1.8663 0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 1.5025 2.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 2.1044 1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 -1.3284 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6300 1.4299 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 -2.2901 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 -2.8735 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1773 -3.3542 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 -3.7421 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0790 -2.7285 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 1.4590 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 1.3941 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 1.4213 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 1.5159 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 -4.2371 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 1.4671 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 1.4798 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.4960 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 1.5087 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 0.9559 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 1.5485 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 -0.3581 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6727 -0.0222 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 2.8285 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -1.2254 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 1.7461 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -0.9141 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 1.2062 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 -0.1237 -2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 -1.6764 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 -1.6196 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -3.4611 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -2.0436 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 -3.9357 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 -4.0444 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 -4.6166 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -3.1701 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 -3.5185 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -2.1569 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 1.7212 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 2.1037 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1955 1.0532 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 0.7204 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 -3.3982 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -4.8393 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 -4.8577 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 1.4530 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 1.4719 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 1.5303 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0364 -0.6988 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -0.4245 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 -0.0517 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 3.4946 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 3.2679 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 2.8253 -3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 2.7851 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -1.9491 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 1.8217 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 -0.5440 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 1.3813 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 60 1 0 0 0 0
3 21 2 0 0 0 0
4 25 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 23 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 24 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 26 2 0 0 0 0
22 25 1 0 0 0 0
22 27 2 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
4.2 InChl
InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
4.3 InChlKey
FDATWRLUYRHCJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O
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
