3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-2.5168 -1.8385 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 -1.0328 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -0.2642 1.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 -0.4009 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 3.4983 0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 2.3344 -0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2788 1.4226 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 1.8436 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 3.1802 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 4.1371 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 1.5994 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 0.1851 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4805 1.0023 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 -0.6392 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -0.2345 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 0.9951 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 1.5307 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 0.3220 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 0.8579 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 0.2535 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -2.7754 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9226 -1.4459 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -1.2779 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 -4.1783 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0938 -1.5007 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 -2.7939 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 -2.2819 3.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0214 -2.4983 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 2.7327 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 3.0207 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 3.6359 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 5.0426 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 4.4488 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 4.1748 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -0.1332 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3123 1.3296 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 1.0537 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 1.9976 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 0.8199 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -2.6266 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -2.6376 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -0.7057 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -1.5275 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 -1.7952 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5538 -0.8135 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 -1.1319 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 -1.9954 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -4.3413 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 -4.3345 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 -4.9245 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5247 -2.7403 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 -3.5401 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8671 -3.1364 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 -3.0686 3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -1.7897 4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -2.7424 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9775 -2.0279 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -2.8636 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2104 -3.3515 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
4.2 InChl
InChI=1S/C23H31NO4/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23/h9-10,13-15,23-24H,5-8,11-12H2,1-4H3/t23-/m0/s1
4.3 InChlKey
JVNMHOOOQPYSNK-QHCPKHFHSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=C1)[C@H]2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC
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
