3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
3.4896 2.2359 0.4483 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 -0.4580 -0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 1.9060 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3468 -1.1748 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -1.2693 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -0.4425 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -0.6758 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 0.7498 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 -1.6348 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 0.7497 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -0.4427 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 -1.6349 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 0.2599 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 -1.0600 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 0.8115 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -0.5083 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 0.4274 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -0.4962 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 2.6571 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -1.3420 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 -2.2855 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -2.5699 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -2.5714 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 0.5691 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -1.7866 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 1.5407 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 -0.8068 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4076 0.8572 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4691 0.1673 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 3.5946 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 2.1055 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 2.8919 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-3-methoxy-4-phenylmethoxybenzaldehyde
4.2 InChl
InChI=1S/C15H13ClO3/c1-18-15-13(8-7-12(9-17)14(15)16)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
4.3 InChlKey
ZTNWKHUIHQVLAK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1Cl)C=O)OCC2=CC=CC=C2
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
