3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-2.0877 -1.5537 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -1.3493 1.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 1.1132 -0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5506 0.0903 0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3494 -0.3639 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5363 -1.0534 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6423 1.2670 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 1.2484 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 0.5253 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 -0.6953 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -0.2987 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 -1.1499 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 0.9376 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -0.7687 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 1.3184 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 -2.4780 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 1.8728 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 0.4654 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 0.8727 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 1.8289 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -0.1229 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 -0.7684 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -1.8818 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 1.1144 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 2.2228 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 0.7997 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 2.3016 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 1.2205 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 -0.3219 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 -1.4290 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 2.2822 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 -3.0816 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7661 -2.3508 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -3.0547 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 2.4693 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 2.5853 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 1.3496 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5223 1.5309 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8309 0.0017 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 1.4007 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
4.2 InChl
InChI=1S/C17H21NO/c1-9-6-10(2)14(11(3)7-9)16-15-12-4-5-13(8-12)17(15)19-18-16/h6-7,12-13,15,17H,4-5,8H2,1-3H3
4.3 InChlKey
WKLZNTYMDOPBSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)C2=NOC3C2C4CCC3C4)C
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
