3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
5.0221 0.8862 -0.8871 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 -3.4422 1.0493 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 -1.7718 -1.2283 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 -0.3231 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 2.8446 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 2.0187 0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0472 0.8453 0.9824 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5363 1.9926 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 0.8610 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3732 0.6611 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 2.0182 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 2.0290 -0.8192 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5954 -0.9629 0.7800 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0545 0.6334 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8620 -0.0919 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 1.1515 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -2.2690 0.0052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4068 -2.9451 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 0.4323 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -4.2885 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6864 -0.2794 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 2.9504 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 1.0733 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 1.8230 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 2.9664 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1767 -0.0492 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 1.4179 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 -0.3319 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7068 1.1954 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7151 2.9366 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 2.5309 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -1.1905 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 -0.0054 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -0.7116 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 0.6523 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 2.0288 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -2.1205 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 -2.3076 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1284 -3.0944 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 3.7312 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -4.2044 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -5.0623 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 -4.6390 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7187 -0.0597 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C16H23Br3O2/c1-2-12(18)16-9-13(19)14(20)8-11-6-10(4-3-5-17)7-15(11)21-16/h4-5,10-16,20H,2,6-9H2,1H3/t3?,10-,11+,12-,13-,14+,15+,16+/m0/s1
4.3 InChlKey
GHNBYHYHPRVNAS-JYMCWTCBSA-N
4.4 Canonical SMILES
CC[C@@H]([C@H]1C[C@@H]([C@@H](C[C@H]2C[C@@H](C[C@H]2O1)C=C=CBr)O)Br)Br
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
