3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
7.1880 -0.1340 -0.4141 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 1.4532 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 -1.4438 1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 -0.8307 1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 0.0157 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 -4.5752 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -1.7964 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 0.1991 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 2.2798 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 0.0963 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4232 0.3522 0.7431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4683 1.5013 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2007 -1.0161 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2579 1.9033 -1.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1190 -1.0628 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 -0.2162 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 0.9269 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3489 -0.5462 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 1.1611 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -3.1747 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -4.0997 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4681 0.7507 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 2.1342 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 0.8005 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -4.1145 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 3.2060 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 1.8745 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 3.2439 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 2.3506 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 1.2067 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 3.5653 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 -4.6122 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2675 1.2773 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 3.6359 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9140 2.4920 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -5.5938 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 -3.2102 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 0.7621 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 2.3177 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -1.6193 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 2.9575 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -1.1566 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 1.0835 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -3.2184 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 -3.5033 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 0.4120 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 -5.1140 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 -3.8281 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 0.0782 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 3.1626 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 2.1038 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0760 2.4233 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5421 1.0102 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 -0.1753 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -4.8027 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1154 -3.1223 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 4.1860 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 3.0163 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 1.6025 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2356 1.9261 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 3.5857 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8902 3.9735 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 0.2386 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2077 4.4643 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 -4.9772 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6719 4.5816 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9980 2.5621 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -6.5914 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -5.6611 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 -5.2968 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 -2.7900 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9281 -2.5238 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 -3.2194 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 25 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
31 34 2 0 0 0 0
31 64 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6R,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C28H36ClN3O5/c1-17(2)36-15-7-14-32-24(26(34)30-19-9-4-3-5-10-19)28-13-12-21(37-28)22(23(28)27(32)35)25(33)31-20-11-6-8-18(29)16-20/h6,8,11-13,16-17,19,21-24H,3-5,7,9-10,14-15H2,1-2H3,(H,30,34)(H,31,33)/t21-,22+,23-,24+,28+/m1/s1
4.3 InChlKey
FJSFWIMNQSQXIR-AEQXRQRWSA-N
4.4 Canonical SMILES
CC(C)OCCCN1[C@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C1=O)C(=O)NC4=CC(=CC=C4)Cl)C(=O)NC5CCCCC5
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
