3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-1.4523 3.4434 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 -2.3604 1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -1.2220 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 2.1880 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -1.2954 -0.5147 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 3.0641 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 1.0536 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 2.2730 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 0.4678 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8205 1.0540 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 2.4988 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 0.5119 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 1.6392 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 -0.2729 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 -2.3432 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -0.6784 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 0.4684 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 -0.0751 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 -1.1843 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -1.2455 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 -0.6743 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 1.9386 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 0.0141 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 -3.7244 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 -2.3017 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 1.1372 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.6208 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8718 -0.7537 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8630 3.4982 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 3.8917 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 0.2626 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 1.4332 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 2.9237 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.9421 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2689 -2.1807 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 -1.1312 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 0.9071 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 0.2732 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 -1.8944 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 2.8048 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8218 -0.5964 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 -3.9950 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 -4.4943 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 -3.7550 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -2.5188 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4369 -1.3140 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7320 -3.0399 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 1.3882 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 -4.4095 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1835 -3.7328 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -3.7244 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7260 -1.2886 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8321 -0.9543 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0063 0.3180 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 22 1 0 0 0 0
14 23 2 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-propan-2-ylindol-4-yl)methanone
4.2 InChl
InChI=1S/C23H26N2O3/c1-15(2)25-11-9-18-19(6-5-7-20(18)25)23(26)24-10-8-16-12-21(27-3)22(28-4)13-17(16)14-24/h5-7,9,11-13,15H,8,10,14H2,1-4H3
4.3 InChlKey
LFTWOLSRNHFBRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=CC2=C(C=CC=C21)C(=O)N3CCC4=CC(=C(C=C4C3)OC)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
