3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-6.2909 -3.5169 3.0860 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.5454 -2.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 1.6529 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 -0.0958 1.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -2.7336 -2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 1.7979 0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -0.4561 -0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 -1.7581 -0.4605 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 5.1223 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 0.6342 -1.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7690 0.1277 -0.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6252 -0.3964 -1.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3301 1.1955 -0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5543 -0.4656 -2.9598 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0148 1.2965 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 1.6227 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 0.9210 -3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 0.1496 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 -1.7720 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 2.7995 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9293 -1.4822 0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1819 -0.9054 0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1030 4.0947 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 -2.0800 1.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2869 -2.5004 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3813 -3.1120 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 -3.6298 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 4.7594 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 0.0214 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2660 -1.6196 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -2.8598 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 6.3602 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 5.3668 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 6.7404 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 6.0847 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -2.6672 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -4.1390 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 -3.7536 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 -5.2256 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 -5.0329 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -0.7147 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 0.2486 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 1.9615 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 -1.2552 -3.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3877 2.6755 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 1.2939 -4.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2743 2.3844 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 2.9979 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 -2.0163 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -0.1288 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 -0.2885 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 3.8999 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 4.7936 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3781 -2.5890 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8119 -2.0088 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -2.9244 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9009 -3.9609 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0814 -2.6760 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 -4.2934 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -4.2358 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -0.8606 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 4.0597 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 5.6298 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 -0.5085 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 0.4907 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3889 0.8362 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0209 -1.2108 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0173 -0.8544 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7246 -2.4615 2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 6.2206 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 7.1566 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 4.4383 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 6.0174 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 6.3497 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 7.8268 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 6.8217 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 5.3719 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -1.6691 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 -4.3665 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 -6.2223 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5678 -5.8889 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 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 50 1 0 0 0 0
8 19 1 0 0 0 0
8 31 1 0 0 0 0
8 61 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
9 33 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 41 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
22 51 1 0 0 0 0
23 28 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 30 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 38 1 0 0 0 0
36 78 1 0 0 0 0
37 39 2 0 0 0 0
37 79 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 80 1 0 0 0 0
40 81 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-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C31H41ClN4O4/c1-19-8-5-11-23(20(19)2)34-29(38)27-31-13-12-24(40-31)25(28(37)33-22-10-6-9-21(32)18-22)26(31)30(39)36(27)17-7-16-35-14-3-4-15-35/h6,9-10,12-13,18-20,23-27H,3-5,7-8,11,14-17H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-,23+,24-,25-,26-,27+,31+/m1/s1
4.3 InChlKey
VKXUOUCDXUKQAS-GGZFCWAESA-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)N2CCCN5CCCC5)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
