3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-5.2445 0.3135 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 -0.9272 -0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 0.0053 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 0.8876 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 0.6618 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 0.6482 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 1.4071 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 1.5458 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 1.5176 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 0.5407 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -1.3420 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 0.1204 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 1.6331 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 -2.3712 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 2.9610 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6349 -3.5212 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.3173 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 -2.1745 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -0.8393 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 3.9731 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -4.4746 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 2.3295 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 -3.1279 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3451 -0.4633 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 3.6574 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 -4.2780 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 1.9412 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 0.8904 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -0.3821 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 -0.3838 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 0.8866 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 2.2221 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 2.5927 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 1.3144 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 1.2625 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 2.5644 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 0.8967 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 -0.2385 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 -1.4052 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -1.6797 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 3.2349 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 -3.6876 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 0.2880 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -1.3023 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3454 -1.1954 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5544 -1.6305 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 5.0079 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 -5.3704 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 2.0839 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 -2.9774 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 4.4456 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -5.0209 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1001 -0.0880 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8783 0.3398 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0127 -1.3237 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 2 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(dibenzylamino)cyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C23H29NO2/c1-2-26-23(25)21-13-15-22(16-14-21)24(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3
4.3 InChlKey
FUHREEUSMVPWLY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CCC(CC1)N(CC2=CC=CC=C2)CC3=CC=CC=C3
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
