3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.5965 -3.4364 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 0.5447 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -2.8755 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 0.1078 -0.7625 N 0 0 1 0 0 0 0 0 0 0 0 0
3.1112 -0.6343 0.6134 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.7754 1.8069 -0.9271 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9277 1.1054 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2539 0.4499 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 2.3835 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7962 1.3762 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7329 0.6564 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 0.6210 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 2.8005 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0183 0.7619 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5527 -1.0313 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 -0.1562 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 -1.0904 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -0.7439 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -2.5227 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 -1.7406 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 -1.3369 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5257 -3.0142 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8645 -1.5807 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 0.1510 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 -0.8146 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 0.7940 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 0.3015 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.8483 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5754 0.8936 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9459 2.4250 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2888 1.9498 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 1.2760 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 3.1184 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 2.8600 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1816 2.2968 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 0.9069 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 -0.2588 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 1.4268 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8752 -0.1577 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 0.9685 -2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2689 2.3415 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 3.1498 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 3.6825 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 0.6114 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 1.8009 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 0.1164 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6289 -1.1949 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 -1.6864 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -1.3783 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0712 -0.6210 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 0.7791 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 -2.1974 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -0.6773 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 -3.8601 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 1.1523 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -2.2270 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -2.2379 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4831 -0.4806 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 0.9454 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0798 -0.3791 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 -1.5203 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6322 2.2249 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 0.5346 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5050 3.2447 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1123 2.4019 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 55 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 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
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 56 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 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyran-2-one
4.2 InChl
InChI=1S/C26H34N2O3/c1-25(2)10-21-11-26(3,16-25)17-28(21)14-22-23(29)20(15-31-24(22)30)13-27-9-8-18-6-4-5-7-19(18)12-27/h4-7,15,21,29H,8-14,16-17H2,1-3H3
4.3 InChlKey
HRMPTTWRLVZLSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2CC(C1)(CN2CC3=C(C(=COC3=O)CN4CCC5=CC=CC=C5C4)O)C)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
