3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-3.7973 -0.1611 1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 0.8484 0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -0.0894 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 -0.8174 0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1538 -2.3403 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -0.3651 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -1.0815 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -2.8097 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 -2.4690 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 -0.2634 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 0.9398 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -0.4283 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 0.1819 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 1.9871 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 0.9629 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 0.6119 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 1.8004 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 2.2889 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4418 1.2037 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 -0.6009 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 -2.6447 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -2.8638 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -2.3346 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 -3.8915 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 -2.5984 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 -3.1690 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 1.5751 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 0.1599 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0833 -1.3493 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 2.9125 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 0.3483 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 0.4893 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 2.5954 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1778 2.8833 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 2.8806 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 2.1403 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5052 1.8095 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 1.7250 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 0.2563 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)propanamide
4.2 InChl
InChI=1S/C16H20N2O/c1-10(2)16(19)18-14-9-5-7-12-11-6-3-4-8-13(11)17-15(12)14/h3-4,6,8,10,14,17H,5,7,9H2,1-2H3,(H,18,19)
4.3 InChlKey
DYSYIAFWJHBPOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)NC1CCCC2=C1NC3=CC=CC=C23
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
