3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
7.1407 -2.2122 1.4465 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 1.9637 0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -0.6981 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 1.3255 -1.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -1.1125 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 0.0824 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -1.8972 -0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -0.3429 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 0.7482 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -0.1915 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6310 1.1400 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -0.5810 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 0.6305 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 2.1157 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0482 -1.5580 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -1.6729 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 0.1719 0.3496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4414 3.4951 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8739 1.0040 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 0.5243 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 -0.6732 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8790 0.3113 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -0.0726 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -0.5054 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 -0.8894 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 -1.1058 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 1.4834 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 -2.4188 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 -2.6175 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 0.8216 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 3.7131 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 4.2359 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 3.6276 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3742 0.3630 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6137 1.7096 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1085 1.5691 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 0.7802 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 0.0927 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -0.6607 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 -1.3498 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 -0.4705 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 21 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxypropanoic acid
4.2 InChl
InChI=1S/C19H15BrO6/c1-10-18(26-13-5-3-12(20)4-6-13)17(21)15-8-7-14(9-16(15)25-10)24-11(2)19(22)23/h3-9,11H,1-2H3,(H,22,23)/t11-/m1/s1
4.3 InChlKey
RGKVWWSCABTOOE-LLVKDONJSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)O[C@H](C)C(=O)O)OC3=CC=C(C=C3)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
