3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
5.1866 -0.9529 1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 0.1192 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 2.0433 -1.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8378 1.8106 0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9970 1.4847 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 1.7610 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3658 0.0279 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 0.6388 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 -0.9338 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -0.6667 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 2.4974 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 1.7468 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 -0.2608 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 -2.3346 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 -1.5055 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3755 -0.0296 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -1.2604 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -0.6011 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -1.6860 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -0.3676 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -1.4525 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -0.7934 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5889 -0.5468 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 1.2619 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 2.7092 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 1.8774 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 0.9395 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 0.5389 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 3.5176 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8597 2.5045 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6675 2.3099 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 2.7369 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 1.0054 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 1.7181 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0742 -1.2829 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4134 0.3586 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -2.5546 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 -2.5080 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -3.0730 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -2.4614 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 1.0226 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3720 -0.4775 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7428 -0.4984 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -0.2633 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 -2.2006 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 0.1490 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 -1.7928 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9505 2.9189 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6077 1.7647 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2993 2.6957 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 1.3680 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 23 1 0 0 0 0
2 24 2 0 0 0 0
3 24 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
4 51 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 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 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(diaminomethylidene)-4-[(E)-(3-ethyl-2,4,4-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
4.2 InChl
InChI=1S/C20H27N3O/c1-5-17-13(2)16(10-11-20(17,3)4)12-14-6-8-15(9-7-14)18(24)23-19(21)22/h6-9,12H,5,10-11H2,1-4H3,(H4,21,22,23,24)/b16-12+
4.3 InChlKey
XSSNKBMVZGXBCU-FOWTUZBSSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC2=CC=C(C=C2)C(=O)N=C(N)N)CCC1(C)C)C
4.5 lsomeric SMILES
CCC1=C(/C(=C/C2=CC=C(C=C2)C(=O)N=C(N)N)/CCC1(C)C)C
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
