3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-6.4684 -0.6881 -0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3189 -0.9887 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 -0.3181 0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 -0.4494 0.8643 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 2.9750 -0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 -0.2157 -0.8654 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1578 -1.6091 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 -2.1520 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -1.2481 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 0.2177 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 0.7017 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 1.1248 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 0.7180 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 2.0790 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 0.2395 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 2.4733 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 0.6403 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -0.0715 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 0.2307 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 0.4113 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4526 -0.8531 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.0253 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 -0.5473 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 -0.7407 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5434 -0.6086 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7793 -0.5222 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0422 -0.8241 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 0.2189 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.5506 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -2.3089 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -3.1656 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -2.2252 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -1.4040 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 -1.5714 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 -0.2568 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 2.5152 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 0.8957 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 3.2227 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 0.0503 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 1.2149 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 0.4693 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2219 -0.7881 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 -1.8485 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.2034 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -1.4263 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3449 0.3291 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 -1.3459 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 0.4272 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8566 -0.7112 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5168 -0.0131 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 -1.7648 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4941 -0.8601 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
3 23 1 0 0 0 0
3 35 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 14 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 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 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
4.2 InChl
InChI=1S/C22H25N3O2/c1-3-21(26)24-19-6-4-5-16-17(12-23-13-18(16)19)14-7-9-20-15(11-14)8-10-22(27)25(20)2/h7,9,11-13,19H,3-6,8,10H2,1-2H3,(H,24,26)/t19-/m1/s1
4.3 InChlKey
VDEUDSRUMNAXJG-LJQANCHMSA-N
4.4 Canonical SMILES
CCC(=O)NC1CCCC2=C1C=NC=C2C3=CC4=C(C=C3)N(C(=O)CC4)C
4.5 lsomeric SMILES
CCC(=O)N[C@@H]1CCCC2=C1C=NC=C2C3=CC4=C(C=C3)N(C(=O)CC4)C
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
