3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 1 0 0 0 0 0999 V2000
6.2390 1.8962 -0.3529 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 1.2713 0.0662 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 -0.5284 1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 0.3155 0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 -0.7939 1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1619 1.3316 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 0.4948 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 1.3421 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 1.6551 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 2.1678 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 0.3942 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 -2.0253 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 -0.2581 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 2.0786 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 2.2633 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 0.3778 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 -3.2765 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -1.9246 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 0.1817 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 1.3323 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7552 2.2367 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 1.2968 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 -4.4272 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 -3.0753 -1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -4.3266 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 -0.9316 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 3.0641 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 -1.1574 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 2.9792 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 3.0100 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -0.3573 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -3.3679 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 -0.9794 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 -0.3973 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3206 2.9607 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -5.4016 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -2.9980 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 -5.2226 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
18 24 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
4.2 InChl
InChI=1S/C21H13Br2NO/c22-15-7-9-18-14(10-15)11-19-17-8-6-16(23)12-20(17)25-21(24(18)19)13-4-2-1-3-5-13/h1-12,21H/t21-/m0/s1
4.3 InChlKey
KPQPIDWSRMFMHO-NRFANRHFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@H]2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br
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
