3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-9.8387 0.8172 0.1237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 1.4217 1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -1.3987 -2.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -0.0004 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 -0.5623 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 -1.5311 -1.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 0.8141 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 1.6301 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -5.3641 0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 0.0868 0.5204 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5373 0.3953 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6174 1.2700 -0.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4648 -0.7504 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9641 1.5628 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5849 -0.9586 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 -0.5733 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 0.3668 2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 0.0541 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 0.6554 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -2.7604 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 1.6645 -0.3825 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4790 1.7809 0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5579 2.8133 0.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7826 3.0342 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 4.1621 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 4.0058 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 -3.8298 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 0.4090 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 3.0486 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 1.4360 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -4.2813 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 -4.3984 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2296 2.5356 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 0.1450 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 -5.2736 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -5.7777 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 2.3443 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 -0.0464 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1343 1.0532 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 1.0435 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 2.2062 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -1.4157 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 2.5319 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 -1.5980 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 0.2515 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0717 -2.5357 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 -3.1221 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7834 1.2131 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 0.8220 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 2.1279 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0696 2.4240 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 3.4584 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 2.9234 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6994 4.8509 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 4.6248 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 4.9812 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 3.6492 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 2.6034 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6562 0.0406 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -0.3349 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8173 0.4544 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1657 3.3460 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2229 2.1509 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3157 3.8407 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 -3.8718 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 -4.0883 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8346 3.5469 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2956 -0.7536 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -5.6412 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -6.5530 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 3.2104 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6720 -1.0577 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 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 13 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 49 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
8 58 1 0 0 0 0
9 32 1 0 0 0 0
9 36 2 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 40 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
24 26 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 31 1 0 0 0 0
27 32 2 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 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 65 1 0 0 0 0
32 66 1 0 0 0 0
33 37 1 0 0 0 0
33 67 1 0 0 0 0
34 38 2 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 39 2 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
38 72 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-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C30H33ClN4O4/c1-17-5-3-7-22(18(17)2)34-28(37)26-30-13-12-23(39-30)24(27(36)33-21-10-8-20(31)9-11-21)25(30)29(38)35(26)16-19-6-4-14-32-15-19/h4,6,8-15,17-18,22-26H,3,5,7,16H2,1-2H3,(H,33,36)(H,34,37)/t17-,18+,22+,23-,24+,25-,26+,30+/m1/s1
4.3 InChlKey
PEQIIJKPTPZORS-LBJAVPPHSA-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)N2CC5=CN=CC=C5)C(=O)NC6=CC=C(C=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
