3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 0 0 0 0 0 0999 V2000
-4.0219 -3.0749 -0.3098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.5879 -3.2431 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -3.9363 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 2.3366 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1144 2.4199 0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 4.0663 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 -0.9085 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 2.3468 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 0.7074 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3589 0.5530 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 0.0215 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9587 -1.5941 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7572 -0.9122 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 -1.4438 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 2.1828 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2563 -3.0459 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 2.4101 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 2.6029 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 1.9751 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 0.6933 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 0.2188 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 2.9095 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 1.1000 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -0.3139 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2232 -1.0786 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 0.7329 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 -0.5589 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 -1.4642 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5837 -0.1650 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8027 -1.0316 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -1.3565 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8239 -2.2465 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4990 -0.9030 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 0.2119 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2001 1.1090 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 0.9872 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4137 0.0648 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 0.5447 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -1.1382 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9831 -1.4371 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6770 -0.9749 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9180 -1.8851 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 -1.9942 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5694 2.7103 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 2.6704 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 2.4278 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8035 -4.1890 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 3.6765 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 2.1709 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 0.0630 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 -1.1972 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -0.6265 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -1.8101 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 1.4547 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4036 0.2437 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7324 0.6807 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0217 -1.4290 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7565 -3.1522 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7509 -1.7225 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8968 -2.5585 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6230 -0.2794 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3806 -0.3239 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4220 -1.7716 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 16 1 0 0 0 0
2 47 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 22 2 0 0 0 0
7 27 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
23 26 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[2-[6-chloro-4-methyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C25H30ClNO6/c1-14(2)8-9-32-22-12-21-18(10-20(22)26)15(3)19(25(31)33-21)11-23(28)27-13-16-4-6-17(7-5-16)24(29)30/h8,10,12,16-17H,4-7,9,11,13H2,1-3H3,(H,27,28)(H,29,30)
4.3 InChlKey
UQLHCQSBMZBROB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OCC=C(C)C)CC(=O)NCC3CCC(CC3)C(=O)O
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
