3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
7.2030 0.3946 2.6976 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -0.1989 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -3.1142 0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -0.1053 2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 1.0010 -2.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -4.5237 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9761 -2.4431 0.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8865 0.5927 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 -0.2730 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 -1.3592 -1.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4722 -1.2814 -0.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3535 -1.1266 -1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8255 -1.5516 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2762 -0.7384 -2.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3859 -2.4276 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 -2.4363 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -2.0201 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -0.2881 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 0.0007 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -3.2532 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 1.8763 0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7805 3.0430 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3390 4.4034 0.3078 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8351 1.8890 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 4.3692 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3537 3.2270 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 -4.6377 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 3.0429 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 5.5758 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 0.5490 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1314 0.1164 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 1.7928 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 -5.7979 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 0.9274 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 2.6039 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3930 2.1711 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 -0.3735 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 -2.0330 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 -2.0473 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -0.0438 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 -3.3655 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -2.5476 -4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 -2.7347 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -3.3465 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8978 1.9945 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 2.8835 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 0.3338 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 4.5966 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 1.0918 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 1.6688 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 4.2661 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2396 5.3170 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 3.3900 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4493 3.2136 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 -5.2299 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -5.1470 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -1.1650 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8363 3.2608 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 2.0793 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 3.7886 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 5.3980 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 5.7470 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 6.5041 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -0.8536 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 2.1957 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1435 -5.6497 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -6.4059 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 -6.3130 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 3.5727 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2042 2.8138 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 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 27 1 0 0 0 0
6 33 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 21 1 0 0 0 0
8 47 1 0 0 0 0
9 19 1 0 0 0 0
9 30 1 0 0 0 0
9 57 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 37 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
20 27 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 36 2 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C27H34ClN3O5/c1-15-6-4-9-19(16(15)2)30-25(33)23-27-11-10-20(36-27)21(22(27)26(34)31(23)12-13-35-3)24(32)29-18-8-5-7-17(28)14-18/h5,7-8,10-11,14-16,19-23H,4,6,9,12-13H2,1-3H3,(H,29,32)(H,30,33)/t15-,16+,19+,20+,21+,22+,23-,27-/m0/s1
4.3 InChlKey
FSNCSCVQDCDLKC-HVQXRYCKSA-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)N2CCOC)C(=O)NC5=CC(=CC=C5)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
