3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.2661 -0.1056 1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 -2.4685 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -1.6318 0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8512 -1.8536 0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -0.3370 1.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1063 0.7905 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -0.6587 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8999 -0.0125 2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 1.0780 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2472 1.5679 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -0.2820 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4353 0.8396 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 1.7776 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 -2.1721 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6084 -1.1467 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1606 0.6836 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 1.9626 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 2.9279 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -1.7436 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 -2.2851 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8419 -0.6646 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 -0.8408 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 1.8757 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 2.8136 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 -3.1420 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 3.3108 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 3.7927 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 2.8627 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 -3.2551 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -3.6835 -1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 -1.2397 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 0.9054 3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 -0.8236 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 0.1265 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 -1.9930 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 0.0772 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 1.7889 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 1.0384 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 1.6535 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5094 3.3264 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 -0.9966 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5680 -1.3264 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 -0.3800 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9022 1.9142 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 3.5848 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -3.4856 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 3.9860 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 4.8426 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 3.6701 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 -3.6834 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6566 -4.4389 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 -2.9047 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 15 1 0 0 0 0
2 52 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 31 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
10 18 2 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 36 1 0 0 0 0
13 24 2 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 25 1 0 0 0 0
15 21 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 26 1 0 0 0 0
17 39 1 0 0 0 0
18 27 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 29 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 28 2 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 30 2 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]-2-phenylpropanamide
4.2 InChl
InChI=1S/C26H22N2O2/c1-18(19-8-3-2-4-9-19)26(30)28-22-12-7-11-21(16-22)27-17-24-23-13-6-5-10-20(23)14-15-25(24)29/h2-18,29H,1H3,(H,28,30)
4.3 InChlKey
HQSSEGBEYORUBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)C(=O)NC2=CC(=CC=C2)N=CC3=C(C=CC4=CC=CC=C43)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
