3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
5.7450 -1.4902 -2.1800 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 -2.2835 2.8144 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.2958 -0.6685 1.4223 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -1.2908 -2.4182 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 1.7822 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -0.8322 -2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 -2.5128 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 4.5648 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -2.0855 -0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 2.8599 0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 2.8620 0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -5.4456 0.7050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 0.6407 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3278 1.2551 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -0.1069 -1.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5255 -0.2183 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 2.5422 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 -1.0866 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -1.2720 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -1.6167 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 3.4375 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 3.5493 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0333 3.3455 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 1.8986 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 -1.8361 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7070 1.0988 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 1.3607 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8399 0.0232 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -0.2387 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 -0.7765 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 -3.0379 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 -4.4217 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 0.6736 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2801 1.4709 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 0.6407 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 0.0628 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -1.4377 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 1.9118 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 4.6187 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 3.1697 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 3.7437 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 3.9329 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -2.5853 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9323 -1.1511 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -1.2872 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 1.5234 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 1.9890 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 -3.0115 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 -2.7972 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4703 -4.4405 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2020 -4.6447 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 -6.3505 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -5.2584 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 28 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 21 2 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 17 2 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 32 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 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 21 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
31 32 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-(2-aminoethoxy)-3,5-dibromophenyl]ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
4.2 InChl
InChI=1S/C20H21Br4N3O5/c1-30-17-13(23)8-20(18(28)15(17)24)9-14(27-32-20)19(29)26-4-2-10-6-11(21)16(12(22)7-10)31-5-3-25/h6-8,18,28H,2-5,9,25H2,1H3,(H,26,29)
4.3 InChlKey
SYXHYOKLGORZMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(C2(CC(=NO2)C(=O)NCCC3=CC(=C(C(=C3)Br)OCCN)Br)C=C1Br)O)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
