3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.8548 -2.5508 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.7461 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.7478 -0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 1.0921 -0.5869 N 0 0 2 0 0 0 0 0 0 0 0 0
1.0635 0.5310 0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1251 0.1252 -0.8346 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2403 2.0765 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 2.3867 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 -1.3321 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 0.1872 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -0.0521 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -1.6891 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 1.1367 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -1.0305 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 0.6259 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 -0.5631 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 0.3139 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 -0.8752 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -0.4367 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 2.0207 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8609 -1.9645 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 0.3003 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 2.4644 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 2.5990 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 2.8613 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 3.0753 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -1.5368 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -2.0235 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 0.3834 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 0.1979 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.9206 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 1.3351 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -1.3703 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 1.2167 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 -0.9301 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 -1.4595 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 2.8060 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 2.2212 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 2.0236 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9021 -2.0673 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 -1.9455 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 -2.8207 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
4.2 InChl
InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1
4.3 InChlKey
HDNHBCSWFYFPAN-IRXDYDNUSA-N
4.4 Canonical SMILES
CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
4.5 lsomeric SMILES
CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
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
