3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.0823 2.3264 -1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7677 0.7626 0.9302 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 0.6132 0.9195 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 -1.3431 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -0.4416 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -0.4735 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -2.2394 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 0.6384 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 0.6059 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 1.2898 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -3.1129 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 1.0394 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 0.9782 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 0.5654 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 0.4701 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2077 -0.5084 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 -0.6171 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 1.1574 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 1.0406 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -0.9435 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 -1.0857 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 -0.2803 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -0.4416 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 -1.9958 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -1.0439 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 0.0588 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3335 0.0096 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1723 -1.1301 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -1.6573 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9104 -2.8856 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 -2.5434 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -3.6387 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -3.8697 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 1.8153 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 1.7553 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 -1.0103 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -1.1076 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 1.9973 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 1.8891 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9299 -1.7747 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9859 -1.9287 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2537 -0.5808 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3434 -0.7686 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 22 2 0 0 0 0
3 19 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
4.2 InChl
InChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+
4.3 InChlKey
MMBSCBVEHMETSA-GDAWTGGTSA-N
4.4 Canonical SMILES
CCC1CC(=CC2=CN=CC=C2)C(=O)C(=CC3=CN=CC=C3)C1
4.5 lsomeric SMILES
CCC1C/C(=C\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1
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
