3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
0.7583 -4.6677 -3.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 5.5540 -1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7299 -0.2340 0.8465 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3894 -0.6513 4.5435 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -1.1987 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 1.0215 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -0.5424 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 0.8612 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -0.5035 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 -0.3857 3.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 -2.5914 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 2.2757 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 -1.3160 -2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 2.0123 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -0.5527 5.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -2.7096 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 3.2735 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3539 -3.3357 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 3.4009 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 -0.2853 6.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -1.8303 5.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -3.5112 -3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 4.4631 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -2.9457 -4.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 4.3990 -3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 -1.4966 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 0.2128 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4891 0.6157 3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -1.0994 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 -3.0950 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 2.3874 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 -0.8154 -3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 1.8990 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 0.0258 4.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 0.2988 5.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -4.4189 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3806 4.3814 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -1.0931 7.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 0.6516 6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -0.1997 7.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -2.7138 5.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 -1.9817 4.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -1.7886 6.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -3.7689 -5.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 -2.2698 -4.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 -2.4234 -5.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 5.3797 -3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 3.6783 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 4.1293 -4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 23 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 18 2 0 0 0 0
11 30 1 0 0 0 0
12 19 2 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone
4.2 InChl
InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3
4.3 InChlKey
JKCSODVERGVDLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCCN1C2=C(C=C(C=C2)C(=O)C)C3=C1C=CC(=C3)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
