3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
5.3060 1.0608 -1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 1.0557 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 1.2380 0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 1.2301 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 2.4245 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 2.4220 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 0.0801 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 0.0695 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 0.0568 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8383 0.0539 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 1.1782 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 1.1823 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -0.9580 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 -0.9539 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6887 -1.0049 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6824 -1.0097 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 -2.0195 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 -2.0176 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -2.0429 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -2.0455 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 2.4313 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 3.3350 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 2.4269 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 3.3312 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 1.9838 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 1.9840 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 -0.9692 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 -0.9604 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7071 -1.0365 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 -1.0449 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 -2.8281 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -2.8244 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 -2.8696 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8793 -2.8738 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 0.8716 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2277 0.8636 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 5 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
4.2 InChl
InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2
4.3 InChlKey
VEUMANXWQDHAJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2O)O
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
