3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.9351 1.3127 -0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 -2.1435 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 -1.8860 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 -0.1872 2.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 -2.2057 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 1.0030 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 0.7037 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 0.1592 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 0.7065 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 2.1491 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 0.7875 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 0.4616 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 2.4516 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -1.0436 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 1.6078 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 0.0025 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 0.1642 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 1.5367 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8354 -0.6208 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 -0.5399 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -0.9762 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -3.4433 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 -0.3822 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 1.1142 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 2.8174 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -0.1879 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 3.3443 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 1.8433 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 -0.0607 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 0.2212 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 1.0897 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 1.5281 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 2.5771 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 -1.1630 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -1.0235 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -1.8727 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -3.7802 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 -4.1474 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -3.4020 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 21 2 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+
4.3 InChlKey
LXOPDEDFRXZTNO-FBMGVBCBSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)O
4.5 lsomeric SMILES
CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)O
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
