3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
4.9190 1.3468 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -1.3844 0.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 1.0176 0.5744 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -0.0039 0.6213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7789 -0.0384 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 0.8003 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -1.1434 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 -2.4640 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 -2.2988 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 0.7981 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 -0.7450 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 0.6149 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 1.5732 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 1.3950 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -1.4047 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 1.3455 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 0.6692 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7204 -0.6846 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 0.6068 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 0.4698 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 1.8373 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 0.4132 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 -2.9569 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -3.1052 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -1.9433 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 -3.2824 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 -1.4071 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8781 -0.2201 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 1.9545 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 1.1348 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 1.5516 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 2.6215 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 1.4744 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 0.7710 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 2.3981 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -2.4601 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 2.3997 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -1.2528 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9357 1.2996 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 0.2359 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -0.1918 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 29 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 7 2 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 11 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 13 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 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
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
4.2 InChl
InChI=1S/C16H22N2O/c1-10(2)8-15-16-13(6-7-17-15)12-5-4-11(19-3)9-14(12)18-16/h4-5,9-10,15,17-18H,6-8H2,1-3H3
4.3 InChlKey
JOHCBNNWOXVDNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC
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
