3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.1502 3.5420 -0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 1.7154 1.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -1.6540 -0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 1.4322 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 0.5397 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 0.2585 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 0.7613 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 0.0718 0.9420 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3388 -0.3028 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 -0.1199 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 2.0523 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -1.4137 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3902 -0.8876 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 1.1929 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 -2.3496 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 2.2673 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 1.4158 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 3.2237 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -2.2871 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 -1.8752 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 -3.7255 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 -3.2482 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -4.1578 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 1.6671 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 1.8811 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -0.3195 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 1.3572 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 -0.6464 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 1.0663 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -0.3527 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4745 -0.9753 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 -0.4754 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 -2.0831 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 1.9018 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1990 2.0970 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6334 1.2796 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 3.3430 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 3.1166 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 4.1648 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.2947 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3044 -2.9401 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 -2.7210 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 -1.1889 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 -4.4346 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 1.2936 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -3.6070 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 -5.2203 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 4.0589 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 0.9518 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 2.1799 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 2.6694 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 48 1 0 0 0 0
2 24 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
15 21 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-hydroxy-2-methyl-1-[(3R)-3-methylpentyl]-9H-carbazol-4-yl]acetamide
4.2 InChl
InChI=1S/C21H26N2O2/c1-5-12(2)10-11-15-13(3)21(25)20(22-14(4)24)18-16-8-6-7-9-17(16)23-19(15)18/h6-9,12,23,25H,5,10-11H2,1-4H3,(H,22,24)/t12-/m1/s1
4.3 InChlKey
BXGMJQBTYCHLLL-GFCCVEGCSA-N
4.4 Canonical SMILES
CC[C@@H](C)CCC1=C(C(=C(C2=C1NC3=CC=CC=C32)NC(=O)C)O)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
