3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.2977 2.0784 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6625 -0.3657 0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 0.4003 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -0.6456 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 0.6829 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2913 -1.3261 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6160 0.2089 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -1.1748 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 -0.3393 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 0.9875 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 -0.5007 2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 -1.3749 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 1.8176 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -0.5341 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 0.2073 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 1.3045 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -1.0842 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 1.1125 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 -1.2763 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 -0.1780 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 -2.3498 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 0.8909 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 0.1094 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 -1.9669 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -1.2078 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 0.0598 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 0.0191 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 -1.4883 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -2.3757 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.8268 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1670 -1.5028 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 2.1403 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 2.6891 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 1.5297 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -1.5642 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 1.3660 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 2.3161 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -1.9765 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4435 1.9764 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8657 -2.2836 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0995 0.5006 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 41 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 3 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R)-3-[(4-hydroxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
4.2 InChl
InChI=1S/C17H21NO2/c1-16(2)14-8-9-17(16,3)15(20)13(14)10-18-11-4-6-12(19)7-5-11/h4-7,10,14,18-19H,8-9H2,1-3H3/t14-,17+/m0/s1
4.3 InChlKey
FRYPDLCTHZRSFU-WMLDXEAASA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)C(=CNC3=CC=C(C=C3)O)C2=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
