3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-2.5359 -1.6065 -1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 -0.6260 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -0.8110 1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -1.0659 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 3.3439 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 2.2238 -0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8950 1.4493 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 1.9631 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 3.2619 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 4.1232 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 1.3386 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 0.2536 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.2479 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3347 -0.4439 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 0.0487 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 0.6609 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 1.2152 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -0.1496 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 0.4049 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 -0.2775 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -2.6649 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -1.0499 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -1.7352 2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 -3.9901 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -2.3085 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 -2.4331 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 -2.3728 3.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 2.6672 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 3.0347 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 3.8284 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 4.9906 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 4.5084 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 3.9500 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 -0.1309 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 1.6451 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 0.7766 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 1.7403 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 0.3103 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 -2.6069 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -2.5866 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -0.2563 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 -1.2565 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -2.5079 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 -1.2270 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 -4.8262 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 -4.0738 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 -4.0724 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0810 -3.1058 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5438 -2.1297 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8843 -2.6556 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4827 -2.5103 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8288 -2.9242 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 -2.9389 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 -3.0925 3.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -2.8882 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -1.6106 4.2602 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 26 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 33 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 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 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 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
4. 国际命名与标识
4.1 IUPAC Name
(1S)-6,7-diethoxy-1-(3-ethoxy-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
4.2 InChl
InChI=1S/C22H29NO4/c1-5-25-19-13-16(8-9-18(19)24-4)22-17-14-21(27-7-3)20(26-6-2)12-15(17)10-11-23-22/h8-9,12-14,22-23H,5-7,10-11H2,1-4H3/t22-/m0/s1
4.3 InChlKey
JZWUBMJGRUCSEH-QFIPXVFZSA-N
4.4 Canonical SMILES
CCOC1=C(C=C2[C@@H](NCCC2=C1)C3=CC(=C(C=C3)OC)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
