3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
0.1946 -3.5942 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -2.5501 -0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 -2.5773 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3824 1.8742 1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 3.8357 -0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 2.3652 -0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 2.4191 0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 -4.3897 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -4.3919 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -3.4867 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 -3.4902 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 -1.3356 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 -1.3509 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 1.1284 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 1.1623 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -0.2043 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1583 -1.2031 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 -1.2469 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 -0.2420 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 1.0318 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 0.0535 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.0109 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 1.0145 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 2.6569 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 3.6375 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0392 4.1229 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 4.7719 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 -4.9225 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 -5.1176 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 -5.1171 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 -4.9268 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -2.9777 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0944 -4.0852 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.9590 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 -4.0893 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -0.2754 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -2.0447 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2839 -2.1142 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -0.3525 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 1.9114 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 0.1535 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 -0.0155 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 1.8247 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 3.1471 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 2.4438 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 4.7140 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9592 4.3099 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 4.4238 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 4.8977 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 5.6996 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4126 4.5589 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 24 2 0 0 0 0
5 25 2 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 27 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
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]phenyl]acetamide
4.2 InChl
InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)
4.3 InChlKey
JNEZCZPNQCQCFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)OCCOCCOC2=CC=C(C=C2)NC(=O)C
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
