3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-1.3454 -3.8729 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -1.9073 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0362 3.2335 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -2.1774 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 1.0141 -1.4775 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 -3.0301 -0.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 -0.1394 -0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 0.0943 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5104 -0.0696 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -0.9277 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -1.2186 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 -2.2837 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 1.3341 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 1.8902 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 -3.0825 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 2.0432 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 3.1224 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 3.2768 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6510 -3.8950 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9357 3.8061 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 -3.2855 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 -1.9508 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -1.3507 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 0.7177 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1265 1.9037 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 0.3767 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 2.7488 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7998 1.2217 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0129 2.4077 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 -0.6151 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -1.0218 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1171 -1.7612 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 -0.8430 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 -2.9995 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 -2.6895 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 1.1578 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 1.6435 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9363 3.5364 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 -2.4378 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8172 3.8271 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -4.0812 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 -4.8567 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3648 4.7659 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 -3.1392 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -3.9955 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -1.2212 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 -2.0891 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 0.1827 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 2.1814 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 -0.5224 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3370 3.6715 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4452 0.9459 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5111 2.8431 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 23 2 0 0 0 0
3 29 1 0 0 0 0
3 53 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 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
28 29 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-hydroxyanilino)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
4.2 InChl
InChI=1S/C22H24N4O3/c27-16-9-7-15(8-10-16)24-21(28)6-3-12-23-22(29)26-13-11-18-17-4-1-2-5-19(17)25-20(18)14-26/h1-2,4-5,7-10,25,27H,3,6,11-14H2,(H,23,29)(H,24,28)
4.3 InChlKey
CVSYCMZOCLRROU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)NCCCC(=O)NC4=CC=C(C=C4)O
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
