3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
0.5234 1.0377 1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -3.1900 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 0.4237 -2.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7755 0.6897 1.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7023 -4.6699 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -1.5563 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 2.0977 -0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -1.3157 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.1126 1.3249 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0190 -0.8806 0.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9481 -0.8219 1.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2248 -0.1872 0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2783 0.3019 2.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7169 -2.0709 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -0.6583 2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 -0.3545 3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 0.7891 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -0.3781 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 -2.3022 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 3.2313 -1.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5457 3.7430 -1.3664 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2449 4.4640 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0180 4.3337 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 -3.1377 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 5.5690 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 5.0425 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 4.6053 -2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 5.0200 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -3.9108 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1645 -1.2474 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 -2.2862 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -0.1405 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8541 -2.2181 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2399 -0.0726 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 -5.3975 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6744 -1.1112 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3187 -3.3286 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 -0.3327 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -1.7704 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 -0.1058 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 0.9891 3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 -1.2063 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -0.6209 4.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -1.6010 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 -2.9675 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 2.8689 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 2.2776 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 2.8744 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 3.7145 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 5.0742 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 3.9124 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 -2.4942 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 -3.8397 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 6.3920 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 5.9949 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 5.8760 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 4.3596 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 -2.1583 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 5.5457 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 4.0661 -3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 4.8453 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 5.8641 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 5.3753 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 4.2455 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -3.2139 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 -4.5849 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 -3.1490 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7175 0.7017 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 0.7891 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 -5.9625 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3047 -4.7149 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 -6.1020 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6535 -1.0452 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9813 -3.1597 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9298 -4.2929 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4113 -3.4054 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 29 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 18 1 0 0 0 0
8 30 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 28 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
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxypropyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C29H39N3O5/c1-17-8-5-10-20(16-17)30-26(33)23-22-12-13-29(37-22)24(23)28(35)32(14-7-15-36-4)25(29)27(34)31-21-11-6-9-18(2)19(21)3/h5,8,10,12-13,16,18-19,21-25H,6-7,9,11,14-15H2,1-4H3,(H,30,33)(H,31,34)/t18-,19-,21-,22-,23-,24-,25+,29+/m1/s1
4.3 InChlKey
RIAWCAWWJIAWPJ-YGFOMNBZSA-N
4.4 Canonical SMILES
C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@H]2[C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C(=O)N2CCCOC)C(=O)NC5=CC=CC(=C5)C
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
