3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-3.0968 2.3854 1.9554 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.0385 -3.5160 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 0.0543 -2.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5972 0.8923 0.7349 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 -3.2249 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -1.6942 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -0.9537 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -3.7307 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 -1.5710 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 -0.9445 -1.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0238 -2.9822 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 0.4533 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 -3.8759 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 -3.6082 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 0.8344 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 -0.4468 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6081 1.3926 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 2.0245 -2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 2.5935 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 2.8786 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 0.5596 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -1.0027 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 1.2615 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 3.5271 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 1.0125 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3558 -0.5499 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 2.2011 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 0.4577 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 3.3290 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1628 0.2545 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3078 1.9889 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -1.3347 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 -1.4879 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 -3.6182 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -4.7955 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 -1.7295 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 -3.5233 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 -3.6406 2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 -4.9669 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 -4.6967 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 -3.1904 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -3.2494 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 0.3643 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 2.3020 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 3.7950 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 0.9946 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -1.7882 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 0.4341 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 4.4347 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -0.9907 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4538 2.0478 3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0761 4.0626 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6748 -0.6702 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8881 0.9045 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3884 0.0052 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3401 2.0565 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 1.8571 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8154 2.9431 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
4.2 InChl
InChI=1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3
4.3 InChlKey
NVFRRJQWRZFDLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)N(C)C)Br)C(=O)C1)C
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
