3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
4.7935 -1.2872 0.5495 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 1.8122 -2.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 -0.3480 1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 -1.0488 -0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4885 0.5618 1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 3.9294 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 -0.2096 -0.5047 N 0 0 1 0 0 0 0 0 0 0 0 0
2.2636 2.8730 -0.8755 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 1.7386 1.1379 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 0.4404 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 -0.6227 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 -1.0876 -0.9248 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3455 -0.0336 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -0.0132 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 -0.6261 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 0.6990 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 0.1846 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 1.7601 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 0.5552 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 -2.5842 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -1.3145 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -1.0318 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 0.5794 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 2.9168 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2647 -0.6394 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 0.1644 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 4.1283 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 1.8110 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -2.5759 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 -2.9981 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 -3.5616 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 -3.6790 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9618 -0.2070 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0734 -0.2862 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -1.5819 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 -0.7860 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 -0.9770 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 0.7822 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -0.9701 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 0.7486 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -0.1299 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 1.7678 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 0.6204 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 -2.9873 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -2.7753 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 -3.1758 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0232 -1.6605 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 1.2208 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 4.6245 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 4.7769 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 3.9692 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 0.8307 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 2.4804 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 2.2325 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -2.7996 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0208 -4.6291 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5956 -4.7674 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7100 -3.3962 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -3.4245 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2002 0.7816 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8834 -0.6649 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 -0.1122 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 0.1631 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4130 -0.3756 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2818 -1.2763 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 26 1 0 0 0 0
5 34 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 29 2 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
25 26 2 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
4.2 InChl
InChI=1S/C25H31N3O5S/c1-15-7-8-18(34-15)13-25(22(29)26(3)24(31)27(4)23(25)30)14-28-10-9-17-11-20(32-5)21(33-6)12-19(17)16(28)2/h7-8,11-12,16H,9-10,13-14H2,1-6H3/t16-/m0/s1
4.3 InChlKey
FHCZYRRRJLFSLZ-INIZCTEOSA-N
4.4 Canonical SMILES
C[C@H]1C2=CC(=C(C=C2CCN1CC3(C(=O)N(C(=O)N(C3=O)C)C)CC4=CC=C(S4)C)OC)OC
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
