3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
3.7754 1.4826 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 -4.1145 1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 3.6303 0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -4.3914 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 1.4664 0.2899 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5568 1.7356 -0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 0.2326 -0.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4222 1.5000 0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2468 0.2124 0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4577 -1.0281 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 2.7361 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 1.5384 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 2.6742 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 -0.9871 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 0.2829 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 -1.0255 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 1.5054 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 -1.9844 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 -1.1872 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 2.4217 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -3.0836 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 -2.3097 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 -3.2419 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 2.3763 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 -4.9391 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 2.4090 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 1.0110 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7722 1.0778 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 0.2596 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 0.1477 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -1.9333 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -1.1267 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 2.8241 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 3.6443 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 2.4110 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 1.6362 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 2.7369 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 3.5747 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 -1.0544 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3723 -1.8636 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 0.2663 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 0.3106 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 2.2911 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 0.5276 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 1.8569 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4522 -1.8769 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -0.4384 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0732 -2.4370 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 0.7354 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 3.3973 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 1.8196 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -5.0581 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 -5.9258 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 2.9161 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8535 3.0042 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 0.4790 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 0.4237 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5364 1.5742 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 0.0690 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6684 1.6280 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 43 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
4.2 InChl
InChI=1S/C22H32N2O4/c1-2-3-11-23-20(25)14-24-12-10-22(26)9-5-4-6-17(22)21(24)16-7-8-18-19(13-16)28-15-27-18/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3,(H,23,25)/t17?,21-,22?/m0/s1
4.3 InChlKey
SQJFPBQPHGBKIT-LPBNZCGVSA-N
4.4 Canonical SMILES
CCCCNC(=O)CN1CCC2(CCCCC2[C@@H]1C3=CC4=C(C=C3)OCO4)O
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
