3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
5.0023 -0.9961 -1.1216 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -0.3116 -1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 0.2449 -2.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 2.7190 0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 0.9911 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 1.7408 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 0.5902 0.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0652 2.9986 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7794 2.0909 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 0.1072 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 0.1714 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 0.5612 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -1.3335 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 1.8449 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -0.3184 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -1.8282 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 -2.1951 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 2.2492 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 0.0859 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -3.1846 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -3.5514 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 1.3699 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 -4.0462 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1807 1.4030 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 -0.2728 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 2.7904 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 3.7775 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 3.4096 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 2.8388 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 1.2053 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 2.4997 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -1.3193 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 -1.1649 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 -1.8266 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 3.2464 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 -3.5697 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 -4.2226 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 1.6987 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 -0.5834 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 -5.1024 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 3.5562 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C18H18ClNO3/c1-11(2)16(18(22)23)20-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)21/h3-11,16,21H,1-2H3,(H,22,23)/t16-/m0/s1
4.3 InChlKey
QDRACQUNFMXKRD-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)N=C(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)O
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)O)N=C(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)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
