3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.4701 -1.9604 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -0.3153 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 2.7121 0.4600 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1695 0.2191 -0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 0.9374 -1.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5655 1.0843 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 1.9075 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 2.1512 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -0.3743 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 3.1272 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -1.1031 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 -0.9228 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 -2.3939 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -0.7816 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 3.8470 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -2.2150 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.9451 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 -2.8306 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 0.0962 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 1.2172 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -1.1444 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7714 1.0966 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 -1.2649 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3437 -0.1445 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 0.7521 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 1.5492 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 1.2791 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 2.2280 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 1.8754 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 2.9189 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 3.8524 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 3.6135 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 -0.3675 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -2.9837 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 4.6617 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 3.5333 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 4.2421 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -3.9539 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 1.1607 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 -2.0676 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 -3.5205 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4071 -3.3814 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9524 2.1898 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 -2.0601 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4045 1.9691 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9777 -2.2307 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4223 -0.2383 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 12 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
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,9bR)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
4.2 InChl
InChI=1S/C20H23N3O/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)/t17-,19-/m0/s1
4.3 InChlKey
QMVOVIVYPUFDEL-HKUYNNGSSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N([C@@H]3[C@H]2CN(CC3)C)C(=O)NC4=CC=CC=C4
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
