3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-1.0401 -3.4835 0.0230 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 1.4717 0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 -0.7777 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 -0.1583 -2.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 0.9600 2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -0.2227 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -0.4299 1.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 0.4574 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 0.8851 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 0.2678 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 -0.0642 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 -0.6719 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6973 0.4012 0.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3024 -0.8347 0.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3105 -0.0187 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 1.3406 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 0.9131 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3757 -0.5615 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 1.4635 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -1.9445 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 0.6478 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 2.1670 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 -1.2688 3.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9539 2.3679 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 -1.8974 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 3.0628 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 3.1605 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 -3.1413 -1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -4.0915 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 1.9045 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 0.9171 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 -0.1335 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 1.2434 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -1.0632 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 0.2711 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 -1.6867 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -0.7319 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 1.0357 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 -1.2592 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3618 1.1489 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4538 1.3335 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -0.8279 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8783 -1.1809 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 2.1672 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -2.2690 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 -0.8614 3.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -1.3282 3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8868 2.4685 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -1.0233 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 3.6952 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 3.8608 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -3.3297 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -5.1138 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 29 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
4.2 InChl
InChI=1S/C22H24N2O4S/c1-23-19(17-7-4-14-29-17)18(15-5-2-3-6-16(15)20(23)25)21(26)24-10-8-22(9-11-24)27-12-13-28-22/h2-7,14,18-19H,8-13H2,1H3/t18-,19-/m0/s1
4.3 InChlKey
GKMVTHWAAUAQHP-OALUTQOASA-N
4.4 Canonical SMILES
CN1[C@H]([C@H](C2=CC=CC=C2C1=O)C(=O)N3CCC4(CC3)OCCO4)C5=CC=CS5
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
