3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
5.9823 -2.5849 -0.0289 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.0919 -1.8859 -0.7701 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 0.6586 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 -0.1258 -0.1940 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.2037 -0.8636 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6871 -2.1043 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 0.9100 -0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7743 -0.5542 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 -1.6849 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -1.1408 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -0.3614 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 2.2729 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 -0.0377 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -2.3089 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -2.1249 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 -0.5886 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -0.6494 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2756 -1.7757 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7097 -2.3501 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 2.7120 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 3.0871 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 -1.5842 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 3.9652 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 4.3402 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 4.7793 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 -0.2343 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 -3.0079 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -2.2880 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2459 0.9599 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 0.8139 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -3.1923 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -2.7228 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 0.0218 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 -0.2392 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -3.1240 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 2.0970 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 2.7787 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 4.3064 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 4.9766 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3453 5.7553 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,12aR)-3,10-dibromo-6-phenyl-12,12a-dihydro-6H-indolo[1,2-c][1,3]benzoxazine
4.2 InChl
InChI=1S/C21H15Br2NO/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/h1-10,12,19,21H,11H2/t19-,21+/m1/s1
4.3 InChlKey
HACUEQQWPJQVLD-CTNGQTDRSA-N
4.4 Canonical SMILES
C1C2C3=C(C=C(C=C3)Br)OC(N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5
4.5 lsomeric SMILES
C1[C@@H]2C3=C(C=C(C=C3)Br)O[C@H](N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5
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
