3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
2.9901 -1.2026 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 1.7179 0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 3.3659 1.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 2.1095 0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 0.1923 -0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -0.4467 -1.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7058 -0.4299 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.5141 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -1.6449 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 -0.8876 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 0.5632 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 -0.0050 -2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 -1.1090 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 1.3461 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 -1.4826 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -1.5932 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -0.7844 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 0.7823 -2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 2.3064 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 -2.2836 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -0.8467 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -2.3848 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -2.1278 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 0.1284 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9568 0.8455 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 1.4736 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9653 0.7066 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 -0.8401 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -1.2340 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 -1.8640 2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 -2.0610 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 0.2248 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 -1.4702 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 -1.0646 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 0.1438 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 1.2622 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2297 1.5690 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -2.7599 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -1.8885 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 -3.0176 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 4.0349 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
4.2 InChl
InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
4.3 InChlKey
LNOOSYCKMKZOJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)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
