3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
6.2429 1.3950 -0.1055 I 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -2.3817 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 1.6547 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5229 -0.2462 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 1.8503 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 1.0869 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 0.8753 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 -0.2773 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 -0.5280 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 2.6487 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 2.8207 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 -0.5521 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 -1.1659 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 0.6788 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 1.3789 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 -1.3742 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 -0.8439 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 0.5305 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 -1.7248 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.7947 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 -1.8010 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3149 -1.6239 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -0.3820 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -2.5063 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -0.3071 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 1.9798 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 3.2561 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 3.3356 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 3.4332 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 2.2761 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 3.5139 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 2.6458 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 2.4534 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -2.4519 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -2.7030 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 1.7696 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -2.5653 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 -1.3615 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -2.5369 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -1.7880 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3995 -3.2103 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 -3.0704 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 25 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-ethyl-8-iodo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
4.2 InChl
InChI=1S/C21H17IN2O/c1-4-12-8-14-15(9-16(12)22)21(2,3)20-18(19(14)25)13-6-5-11(10-23)7-17(13)24-20/h5-9,24H,4H2,1-3H3
4.3 InChlKey
IQWNZLQAANHDSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1I)C(C3=C(C2=O)C4=C(N3)C=C(C=C4)C#N)(C)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
