3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.5476 1.8483 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 0.6504 -1.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 0.5039 0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 1.5798 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1101 -0.7391 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 0.0664 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 1.2669 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 -0.1231 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 1.4639 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 2.0588 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 0.8635 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 2.8868 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 -2.1368 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 -0.5497 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 -2.7318 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 -1.9399 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 -0.1707 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7052 -0.4517 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -0.5361 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 -1.1168 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 -1.2013 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2153 -1.4917 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 0.9231 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.7372 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0083 2.1028 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 3.1420 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 3.5467 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 2.7352 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 3.4231 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 -2.7757 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4045 0.0496 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 0.7270 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -3.8140 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5797 -2.4038 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 -0.1642 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -0.3457 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5898 -1.3430 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 -1.4933 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 -2.0095 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 11 2 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-naphthalen-2-yloxy-N-phenylpropanamide
4.2 InChl
InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)
4.3 InChlKey
LVKTWOXHRYGDMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=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
