3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
2.7360 1.0737 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9326 -1.0366 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7810 1.8868 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 -2.6599 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 2.8526 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3433 0.3068 0.5516 N 0 0 1 0 0 0 0 0 0 0 0 0
3.9988 -0.6790 0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -0.7712 -0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3833 0.8629 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0931 0.0005 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0473 2.3317 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4650 -1.4534 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7086 -1.0812 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5697 1.1197 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4914 -1.9985 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3038 3.1889 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2759 2.5768 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 0.0563 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 -0.1049 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 -0.9984 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 -0.4649 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 -2.3719 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -1.3045 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -3.2115 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 -2.6780 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 -1.4530 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 -0.6048 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7081 0.6191 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8100 -0.3702 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 0.9943 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1419 -0.5760 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6564 -1.1569 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6372 1.6427 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 0.7384 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 1.5350 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7831 3.1886 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8580 0.8507 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5036 0.3822 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 2.4129 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3783 2.7426 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -1.4851 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 -2.1085 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3785 -1.4810 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2551 -1.1176 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1233 1.0817 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2288 0.7114 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0425 -2.1229 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8113 -2.9960 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0432 4.2080 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7765 3.2579 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8548 2.6369 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2091 3.1512 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 1.0849 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7060 -0.3566 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 -1.6432 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 0.6048 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 -2.8235 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 -4.2800 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 -3.3925 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 0.2301 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4875 1.0795 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1857 0.2905 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8631 -1.4001 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9931 -0.3541 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1180 2.5929 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0584 1.3449 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 -2.2086 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 1.1954 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 4.2716 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 2.9016 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 2.7003 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 29 1 0 0 0 0
2 31 1 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 26 2 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
22 24 2 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
27 32 2 0 0 0 0
27 34 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 67 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
4.2 InChl
InChI=1S/C28H35N3O5/c1-34-24-16-21(17-25-26(24)36-14-6-13-35-25)28(33)30-22-9-4-7-19(15-22)27(32)29-18-20-8-5-12-31-11-3-2-10-23(20)31/h4,7,9,15-17,20,23H,2-3,5-6,8,10-14,18H2,1H3,(H,29,32)(H,30,33)/t20-,23+/m0/s1
4.3 InChlKey
QYKBEYKELCTBJV-NZQKXSOJSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCCCO2)C(=O)NC3=CC=CC(=C3)C(=O)NC[C@@H]4CCCN5[C@@H]4CCCC5
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
