3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 0 0 0 0 0 0999 V2000
-1.7415 0.1432 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 0.2456 -1.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2876 -2.4051 -1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 -2.3456 -1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 0.2963 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 0.4660 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 -0.3102 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4110 1.7095 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 -0.0937 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 1.9055 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4085 -0.1774 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4569 0.2998 2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 2.4922 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0585 1.9760 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 0.2274 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 0.4066 2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7670 2.3474 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 2.4870 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 -0.7646 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 -0.2895 3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 3.9847 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2608 3.4693 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 -0.3092 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 -0.1288 3.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 3.8670 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 4.0063 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7434 -0.1579 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 4.2480 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 0.1890 3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 4.4447 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -0.3945 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 -0.2652 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -1.8781 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 -1.7722 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 -3.5177 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 -3.4827 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2028 -4.6882 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -4.6184 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 -5.8238 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -5.7889 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 -1.3793 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0977 2.1022 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -1.1834 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 2.3422 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 0.8635 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 -0.6916 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 0.1218 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 1.3865 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 2.1498 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 2.3447 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 1.4685 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 1.5847 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 1.3034 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8108 -0.2099 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 0.0933 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 1.4988 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 1.9324 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 1.9836 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4791 2.2216 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 2.0864 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2592 -0.5940 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0381 -1.8513 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -1.3487 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 0.2137 4.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 4.5145 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 4.3972 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 3.8560 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 3.6281 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -0.0069 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 -1.4059 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 -1.2152 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 0.3001 4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0927 4.1458 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 4.3063 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 4.4507 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 4.3896 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 -0.6499 4.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0236 0.9023 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 5.3202 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 3.9630 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4861 -0.2678 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0345 1.2733 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 5.5388 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 4.1180 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 -2.0163 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1052 -2.3799 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 -2.1547 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -2.0196 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 -4.7329 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -4.6081 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -6.7359 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 -6.6738 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 2 0 0 0 0
2 32 2 0 0 0 0
3 33 1 0 0 0 0
3 35 1 0 0 0 0
4 34 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 41 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 43 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 44 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 21 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 22 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 23 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 24 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 25 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 26 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 27 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 27 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
21 28 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
22 28 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 29 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
24 29 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
25 30 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 30 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
28 79 1 0 0 0 0
28 80 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
30 83 1 0 0 0 0
30 84 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 89 1 0 0 0 0
38 40 1 0 0 0 0
38 90 1 0 0 0 0
39 40 2 0 0 0 0
39 91 1 0 0 0 0
40 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dicyclohexyl-2-[2-[2-(dicyclohexylamino)-2-oxoethoxy]phenoxy]acetamide
4.2 InChl
InChI=1S/C34H52N2O4/c37-33(35(27-15-5-1-6-16-27)28-17-7-2-8-18-28)25-39-31-23-13-14-24-32(31)40-26-34(38)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30H,1-12,15-22,25-26H2
4.3 InChlKey
GKRBLFCTFPAHMH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N(C2CCCCC2)C(=O)COC3=CC=CC=C3OCC(=O)N(C4CCCCC4)C5CCCCC5
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
