3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
1.7921 2.5345 -0.7446 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -0.4828 0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 2.8719 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 3.4494 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 1.1621 -1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 -1.5691 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9239 -2.1013 -1.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 1.0026 -1.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -1.8758 -1.7304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 0.0288 -0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0138 -1.3906 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 -1.6885 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -2.2225 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -2.3331 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 -1.4810 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 0.3361 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 -2.6283 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 2.2436 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -2.8310 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 -3.1284 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -3.2273 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -0.2844 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 0.1351 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 2.4216 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 1.8434 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 0.3004 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0235 -0.7971 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 -1.0166 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 0.6536 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 0.8624 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6775 1.2948 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 1.7887 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 2.1923 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 1.6142 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7880 -0.4471 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 -1.4349 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8083 2.6593 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4592 1.5448 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 0.1833 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 -2.1207 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -1.5537 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 0.8785 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -1.0914 -3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -1.8360 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 -2.5560 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 -2.9072 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9213 -3.4419 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1902 -3.6178 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 2.7264 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 1.6958 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -1.7507 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6730 1.2314 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 1.6128 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1565 1.3632 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6869 0.9498 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 2.3277 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 1.2957 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8693 -0.3486 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8296 3.0804 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4055 2.6136 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3039 3.3549 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7221 0.4927 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1667 2.1655 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5850 1.7923 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
5 16 2 0 0 0 0
6 27 1 0 0 0 0
6 36 1 0 0 0 0
7 36 2 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
15 43 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
23 30 1 0 0 0 0
24 33 1 0 0 0 0
24 49 1 0 0 0 0
25 34 2 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
26 35 2 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 37 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
32 38 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-ethyl-2-oxochromen-7-yl) (2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
4.2 InChl
InChI=1S/C29H26N2O6S/c1-3-19-15-28(32)37-27-16-21(10-13-24(19)27)36-29(33)26(14-20-17-30-25-7-5-4-6-23(20)25)31-38(34,35)22-11-8-18(2)9-12-22/h4-13,15-17,26,30-31H,3,14H2,1-2H3/t26-/m1/s1
4.3 InChlKey
CFOIFOCZOQJFHW-AREMUKBSSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NS(=O)(=O)C5=CC=C(C=C5)C
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
