3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
5.0326 -5.7845 3.0700 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 1.1621 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 -2.6710 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 1.2442 1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 -0.6142 -1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7158 0.7256 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4863 -1.8096 1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 -0.4372 -0.5375 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 2.9395 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 -2.4102 -0.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 0.4647 -1.8956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2015 -0.7368 -1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3049 -1.1617 -2.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5351 0.8848 -0.9822 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3815 0.1057 -3.0160 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0532 -1.4687 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1537 0.1491 -3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 -0.0265 -4.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 1.6847 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -1.3476 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -0.6628 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 3.9152 0.7916 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3376 4.2829 0.5417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7963 5.4149 1.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0586 5.1431 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -1.0068 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 6.6234 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 6.2294 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 3.0382 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 5.8836 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 -1.2174 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -2.8867 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 -0.1398 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 -2.4899 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -3.9741 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8104 -2.2679 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 -0.3346 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -2.6846 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3288 -4.4428 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8196 -2.7364 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2574 -1.6070 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 -3.8239 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2428 1.9920 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8041 -3.1403 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 -0.4049 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -2.0781 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 1.4056 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 0.4228 -3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8555 0.0557 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 -0.3069 -5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 0.2267 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 -1.4932 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 3.4800 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 3.1986 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 4.6421 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 5.0304 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 4.8540 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 5.5468 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.2128 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 -1.9069 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 7.0889 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 7.3839 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -2.9205 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 7.1084 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 5.8761 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 2.6648 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 3.2552 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 2.2259 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 6.1889 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 5.0965 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 6.7388 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 0.8254 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -3.3360 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 -4.4558 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0710 -1.4221 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6155 -3.6994 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7934 -2.2551 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 -4.1781 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0419 2.7182 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0564 1.9897 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 2.3280 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8169 -3.1177 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8262 -3.8265 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1406 -3.4891 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 37 1 0 0 0 0
6 43 1 0 0 0 0
7 41 1 0 0 0 0
7 44 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 54 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
10 63 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 19 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
17 18 2 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 31 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 72 1 0 0 0 0
34 38 2 0 0 0 0
34 73 1 0 0 0 0
35 39 1 0 0 0 0
35 74 1 0 0 0 0
36 40 2 0 0 0 0
36 75 1 0 0 0 0
37 41 2 0 0 0 0
38 41 1 0 0 0 0
38 76 1 0 0 0 0
39 42 2 0 0 0 0
40 42 1 0 0 0 0
40 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C34H40ClN3O6/c1-19-7-5-10-24(20(19)2)37-32(40)30-34-15-13-26(44-34)28(31(39)36-23-9-6-8-22(35)18-23)29(34)33(41)38(30)16-14-21-11-12-25(42-3)27(17-21)43-4/h6,8-9,11-13,15,17-20,24,26,28-30H,5,7,10,14,16H2,1-4H3,(H,36,39)(H,37,40)/t19-,20+,24+,26+,28+,29+,30-,34-/m0/s1
4.3 InChlKey
NAJICJSVJSHULP-ZWDXVIICSA-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)N2CCC5=CC(=C(C=C5)OC)OC)C(=O)NC6=CC(=CC=C6)Cl
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
