3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.9718 -0.1163 0.8578 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 5.1006 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 4.7283 1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4416 -3.0971 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 2.1332 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0129 -1.1091 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 0.6711 0.5135 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6020 0.1928 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 0.3040 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 0.9917 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 2.8896 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5748 2.4738 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 0.7043 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 0.1414 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -1.1706 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 0.2346 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 2.2192 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 4.3302 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 0.3541 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -2.2795 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0648 -0.7469 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 -2.0424 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -1.8312 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5655 -2.5587 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 -2.4394 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 6.5088 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -3.8990 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 -3.7798 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8868 -4.3983 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 -4.5095 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 0.2061 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 0.7824 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 -0.7642 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 2.7773 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 2.8985 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 2.8653 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 2.2901 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 -1.9105 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5883 0.8406 -2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 0.3492 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -0.8005 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 2.7736 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 2.5919 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 2.5005 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 1.3584 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 -3.2610 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1234 -0.5811 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 -2.1039 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -1.9077 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 6.8780 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 7.0070 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 6.7293 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 -4.4678 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -4.2572 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 -5.1148 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -4.6427 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4627 -4.5218 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 -5.5536 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 30 2 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3S)-7-methoxy-1-(2-methyl-2-phenylsulfanylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C24H28N2O3S/c1-24(2,30-16-8-6-5-7-9-16)14-21-22-18(13-20(25-21)23(27)29-4)17-11-10-15(28-3)12-19(17)26-22/h5-12,20-21,25-26H,13-14H2,1-4H3/t20-,21+/m0/s1
4.3 InChlKey
UVZCYXNHYQLLIC-LEWJYISDSA-N
4.4 Canonical SMILES
CC(C)(CC1C2=C(CC(N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC)SC4=CC=CC=C4
4.5 lsomeric SMILES
CC(C)(C[C@@H]1C2=C(C[C@H](N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC)SC4=CC=CC=C4
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
