3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
7.6844 0.1848 0.9434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 -2.1865 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 3.2068 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 -2.8235 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 1.7578 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 -0.9992 -0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -0.1247 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 1.2504 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 -0.4693 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 0.7305 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -0.9617 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 1.9844 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 -0.2107 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -1.6827 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 0.7752 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 3.1643 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 1.1356 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9339 -1.6524 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6149 -0.4407 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 -0.7191 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 -1.2694 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 0.1107 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 -0.9901 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 0.3900 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0628 -0.1604 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -2.6315 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4836 1.7072 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 3.6152 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 3.3090 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4459 3.6251 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9766 1.6834 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 -0.4331 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 -1.9228 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 -1.9168 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 0.5293 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 -3.5654 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6269 -1.4258 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 1.0321 2.0583 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 12 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chloroanilino)-6-hydroxy-9-methylcarbazole-1,4-dione
4.2 InChl
InChI=1S/C19H13ClN2O3/c1-22-15-7-6-12(23)8-13(15)17-18(22)16(24)9-14(19(17)25)21-11-4-2-10(20)3-5-11/h2-9,21,23H,1H3
4.3 InChlKey
QUAFTMJUVQDZHE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)O)C3=C1C(=O)C=C(C3=O)NC4=CC=C(C=C4)Cl
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
