3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-4.4666 -3.3234 -1.9295 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 0.3760 -1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 1.1987 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 2.1180 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 3.0392 -0.5872 N 0 0 1 0 0 0 0 0 0 0 0 0
5.5599 -1.3782 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9783 -1.1313 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 0.5354 -0.3191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2686 1.8253 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0226 0.7368 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 2.0477 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7201 1.6601 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 -0.7133 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 3.2292 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4764 -0.6963 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 0.3654 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 2.2751 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -1.7758 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 4.2575 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4836 -1.9102 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 -0.0813 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -2.9652 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 -3.0069 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 -0.7757 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7240 -2.1916 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 1.2399 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9094 0.0582 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 -0.8898 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.0819 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 -1.9841 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 -2.0575 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 1.9330 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 0.7911 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -0.0953 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 1.9610 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 2.4736 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6812 1.6892 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 4.1315 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 3.3902 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 3.2139 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 2.3298 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 5.1400 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 4.2388 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 4.4102 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 -2.0149 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 0.4074 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 -3.8202 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -3.9182 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 -1.7081 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 -0.7353 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -0.8106 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7084 -2.4673 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6800 -3.0815 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6306 -1.6230 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -0.8164 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6613 0.6416 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 -2.8856 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 26 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 29 2 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
4.2 InChl
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
4.3 InChlKey
YSEXMKHXIOCEJA-FVFQAYNVSA-N
4.4 Canonical SMILES
CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
4.5 lsomeric SMILES
CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
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
