3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 0 0 0 0 0 0999 V2000
1.8171 -1.0879 -1.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2113 5.8588 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -4.7481 2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 1.0964 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 -2.5017 -2.7871 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 2.3693 1.6378 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -4.3496 -0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 6.3485 -1.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 0.1063 -0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 4.8064 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 4.7323 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 3.4154 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6388 -1.2219 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 -0.8380 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -2.6571 -2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 3.6885 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 2.4150 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 -1.1234 -2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 -2.8825 -3.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2561 -3.4542 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 1.3715 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -3.4102 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 5.7171 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 -0.0300 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 -0.3258 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 -1.0332 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -3.9821 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4793 -2.6276 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 0.1454 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -1.6244 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 -2.3321 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3892 -5.6904 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 1.1503 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5504 0.9561 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 2.3950 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7965 -0.3260 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 2.0064 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 3.4452 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 3.2509 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 -0.6041 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 -1.2812 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -1.8371 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8202 -2.5142 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2690 -2.7921 2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 5.2044 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 4.4745 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 5.7135 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 3.4547 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 3.0608 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 -0.5720 -3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 0.2258 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 -1.3742 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 -3.3579 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -2.8796 -3.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 3.6371 3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 4.0144 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 2.6822 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 1.4338 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -0.8455 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -0.4488 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 -2.2911 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -3.9267 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -3.3196 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0581 -4.4727 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 1.4873 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 1.5057 3.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 -3.6708 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 -2.4077 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 0.4373 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -0.8175 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 6.9865 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 6.2035 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -1.8444 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 -3.1069 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -6.1256 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5561 -6.3320 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 -5.6283 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -0.7872 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 2.6309 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2923 1.8740 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 4.4150 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 4.0687 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 0.1289 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0206 -1.0809 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 -2.0537 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4330 -3.2581 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 -3.7522 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 23 2 0 0 0 0
3 27 2 0 0 0 0
4 29 2 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 23 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
9 78 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 45 1 0 0 0 0
11 16 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 17 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 50 1 0 0 0 0
14 18 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 19 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 22 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
21 24 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 30 1 0 0 0 0
25 69 1 0 0 0 0
26 31 2 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 38 1 0 0 0 0
35 79 1 0 0 0 0
36 40 2 0 0 0 0
36 41 1 0 0 0 0
37 39 1 0 0 0 0
37 80 1 0 0 0 0
38 39 2 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
40 42 1 0 0 0 0
40 83 1 0 0 0 0
41 43 2 0 0 0 0
41 84 1 0 0 0 0
42 44 2 0 0 0 0
42 85 1 0 0 0 0
43 44 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
4.2 InChl
InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)
4.3 InChlKey
FYDWDCIFZSGNBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)N
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
