3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-3.0231 0.3140 1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 -1.6168 1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 1.6407 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 1.7756 0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9648 -0.8484 -0.9001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -1.3588 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -1.9584 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 -0.1772 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1794 -1.9793 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -0.2366 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 0.3839 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3757 -1.4182 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 -1.4667 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 1.0550 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -0.3007 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2174 1.0202 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 0.5396 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6945 0.5354 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -0.0596 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 1.1467 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6676 3.0098 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7950 -3.0503 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.7877 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6321 0.3198 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 -2.8993 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 1.3192 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -1.9057 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 0.6496 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 2.0974 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -0.7461 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9303 -0.3729 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5697 -0.8843 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 1.4451 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0835 -0.4875 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7876 0.9573 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3206 1.1316 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0074 -0.0821 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3689 0.5224 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -1.0898 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 3.2726 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 3.1436 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 3.6587 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-[4-(3-methylbut-2-enoxy)phenyl]acetyl]amino]acetate
4.2 InChl
InChI=1S/C16H21NO4/c1-12(2)8-9-21-14-6-4-13(5-7-14)10-15(18)17-11-16(19)20-3/h4-8H,9-11H2,1-3H3,(H,17,18)
4.3 InChlKey
ZASSVDQNZKBEKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)CC(=O)NCC(=O)OC)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
