3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-4.8756 -0.5824 1.3179 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2191 -2.8512 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 1.3204 -0.8005 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3965 0.5273 -0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6549 -0.6694 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 1.3898 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7455 -1.5644 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 0.5830 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 -0.8014 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 0.4997 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 2.4789 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 -0.0988 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 3.3233 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 1.2437 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -1.5028 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 0.5368 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2759 -0.8363 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 -0.9658 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 4.5476 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 -2.0572 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 -2.6128 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7482 -1.9081 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 0.1648 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -0.3223 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -1.3262 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 2.1116 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 1.9456 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -2.2963 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -2.1185 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 1.0513 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -0.2788 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 2.2261 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 3.1485 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 0.6748 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 -0.7666 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 3.6426 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 2.7865 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 2.3170 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 1.0581 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 -1.3756 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 4.2584 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 5.1890 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 5.1386 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -3.1592 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -2.4568 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 -3.4857 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7579 -2.1085 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
4.3 InChlKey
KFQYTPMOWPVWEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O
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
