3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
9.8929 -0.6020 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 2.1074 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1530 -2.2952 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3783 -0.2693 1.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 -0.5716 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -1.3941 -0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 1.0795 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 0.8485 0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 0.7838 -0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5796 0.0651 0.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8201 0.9458 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4795 -0.0540 -0.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3541 2.1809 -0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3880 -1.3706 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 0.9446 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 1.8568 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -2.6148 -0.9590 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4745 0.2310 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 0.3093 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -2.6640 -2.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 1.4927 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 -2.7805 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8560 1.7101 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 2.7462 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 2.9656 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 3.9999 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 4.2009 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -3.3712 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -2.3426 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 0.5025 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 -3.5240 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -2.4953 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5348 1.1485 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -0.4847 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 -3.0860 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8770 0.8072 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 -0.8260 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2371 -0.1802 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 0.1563 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 1.2497 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 0.0135 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 3.1577 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.4170 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 2.1981 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -3.4620 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 1.4823 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -1.8154 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -2.6601 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -3.5826 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 0.6768 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0197 1.5838 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7077 1.8027 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0534 0.8387 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 2.6093 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 2.9010 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 2.8311 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 3.1203 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 3.9261 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 4.8766 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2556 4.4276 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 5.0668 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -3.7137 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -1.8608 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -3.9826 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2108 -2.1486 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2677 1.9195 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -1.0274 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1935 -3.2028 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6316 1.3187 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 -1.5972 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
8 51 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 39 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 62 1 0 0 0 0
29 32 2 0 0 0 0
29 63 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
31 64 1 0 0 0 0
32 35 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
33 66 1 0 0 0 0
34 37 2 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 38 2 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C30H32ClN3O4/c1-18(19-8-4-2-5-9-19)34-26(28(36)33-21-10-6-3-7-11-21)30-17-16-23(38-30)24(25(30)29(34)37)27(35)32-22-14-12-20(31)13-15-22/h2,4-5,8-9,12-18,21,23-26H,3,6-7,10-11H2,1H3,(H,32,35)(H,33,36)/t18-,23-,24+,25-,26+,30+/m1/s1
4.3 InChlKey
ZUPMCBYNPHVWIR-WROXXFALSA-N
4.4 Canonical SMILES
C[C@H](C1=CC=CC=C1)N2[C@H]([C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)NC5=CC=C(C=C5)Cl)C(=O)NC6CCCCC6
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
