3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.2982 -1.7091 0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 -0.3597 -1.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.0046 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 -0.6273 -1.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2479 0.3289 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 -0.0585 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 0.8939 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 -0.6553 -2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 1.6365 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 -0.5375 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 -0.9339 -0.1345 C 1 0 0 0 0 0 0 0 0 0 0 0
4.2990 -0.4574 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 0.3859 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 0.3254 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -1.3702 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 2.2056 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 2.5731 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 0.5065 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -1.7376 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 -0.6427 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 1.0792 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 -0.8010 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6164 0.0557 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 0.9039 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -1.6439 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 0.3031 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.3220 -3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -1.3863 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 -0.9221 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 1.9694 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -1.6567 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 0.8673 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -2.1443 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 2.9546 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 3.5924 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1009 1.2220 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -2.7540 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 -1.3029 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3485 1.7434 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9101 -1.0874 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5519 -0.0657 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4598 1.4363 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 16 1 0 0 0 0
7 18 2 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
M ISO 1 11 13
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-naphthalen-1-ylethyl]-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C21H18N2O/c1-14(17-11-6-9-15-7-2-4-10-18(15)17)22-21(24)20-13-16-8-3-5-12-19(16)23-20/h2-14,23H,1H3,(H,22,24)/t14-/m1/s1/i21+1
4.3 InChlKey
XLXUKYDIQFPOCY-QGZKNNNSSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)NC(=O)C3=CC4=CC=CC=C4N3
4.5 lsomeric SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N[13C](=O)C3=CC4=CC=CC=C4N3
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
