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
4.4665 0.6969 2.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4244 0.7968 -2.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -1.5195 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 -1.5428 -0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -3.1921 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -2.3584 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 -2.3581 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 0.0824 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 0.0835 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -0.8307 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 -0.8154 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 0.8056 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 0.8495 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 0.1984 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 0.1426 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 1.6652 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 1.6947 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 1.0580 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5446 0.9878 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 1.7914 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 1.7640 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -3.8574 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -3.8306 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 -1.7402 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 -3.0426 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -3.0398 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -1.7234 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 -0.9037 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 -0.8439 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 -0.3591 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -0.4491 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 2.2429 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0531 2.3052 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 1.1566 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 1.0420 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 2.4607 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 2.4220 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 1.2788 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 1.4018 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 6 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 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 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
4.2 InChl
InChI=1S/C17H18N2O2/c20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,20-21H,5,10-11H2
4.3 InChlKey
KLDZYURQCUYZBL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=NCCCN=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
