3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
-1.3520 1.6626 1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.9933 0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 1.4759 -1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 -0.6129 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 0.3070 0.5214 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 3.2909 -0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -2.3763 0.6825 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8035 -1.2048 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 1.1470 1.6428 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3910 -0.2496 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4707 -0.6835 2.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0725 1.5878 0.7075 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8045 0.6885 2.7482 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9863 -0.8171 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 1.1547 3.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 0.9153 3.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.0876 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -1.2042 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 0.2040 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 3.9967 -1.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2034 4.1648 -1.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1644 0.1541 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 5.1468 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0169 5.3574 -1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 6.4952 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 6.3371 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 0.0102 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 2.8092 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0977 5.3860 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2645 -3.1555 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9715 -1.0756 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9534 -2.3657 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 -2.7644 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 -4.3146 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4623 -3.5323 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 -5.0827 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6316 -0.2177 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 -3.6474 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -4.6915 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8847 -3.1146 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -6.3221 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8239 -0.0853 -3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 -4.8676 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -0.1649 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -1.4406 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 2.3174 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 0.9058 3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 1.2956 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8595 0.8054 4.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 1.0463 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 -0.7165 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 3.4103 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 3.7039 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 4.6077 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -0.6487 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0918 1.0800 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 4.7214 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 5.7858 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 5.2346 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 -2.7346 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 7.1567 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 6.9954 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 7.3133 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 5.9987 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2936 0.0427 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8276 0.9133 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 2.3692 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 2.1020 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 2.9082 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5005 5.7330 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 6.1428 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 4.4736 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 -2.0496 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8282 -0.6552 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9681 -2.4239 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 -2.3017 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -1.8789 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -4.6192 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 -0.6693 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 0.7914 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 -3.5870 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -3.8022 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 -5.2914 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4599 -3.3805 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9557 -2.0333 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3494 -3.5980 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 -6.7866 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9736 -7.0670 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -6.0863 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5583 0.5251 -4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1505 -1.0654 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6680 0.3936 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0578 -4.7901 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 -5.7746 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7505 -4.9805 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
7 60 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
8 32 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 44 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 17 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
15 16 2 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 37 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 38 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 35 1 0 0 0 0
33 77 1 0 0 0 0
34 36 2 0 0 0 0
34 78 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 43 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(dipropylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C35H52N4O4/c1-7-15-38(16-8-2)17-10-18-39-31(33(41)37-27-12-9-11-24(5)25(27)6)35-14-13-28(43-35)29(30(35)34(39)42)32(40)36-26-20-22(3)19-23(4)21-26/h13-14,19-21,24-25,27-31H,7-12,15-18H2,1-6H3,(H,36,40)(H,37,41)/t24-,25+,27-,28-,29-,30-,31+,35+/m1/s1
4.3 InChlKey
QCJPZFFQTNNDRH-LEOLQOJUSA-N
4.4 Canonical SMILES
CCCN(CCC)CCCN1[C@H]([C@@]23C=C[C@@H](O2)[C@H]([C@@H]3C1=O)C(=O)NC4=CC(=CC(=C4)C)C)C(=O)N[C@@H]5CCC[C@H]([C@@H]5C)C
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
