3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-2.4234 0.7485 1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 0.2448 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9825 0.5612 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8792 -1.5550 0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 -1.8735 -1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 2.0025 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1576 -0.6434 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 0.7436 -2.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 0.6895 -1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 1.6766 -1.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4084 -0.4124 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 3.0958 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8314 -0.7011 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -0.7487 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 0.1549 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -1.0831 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.4458 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1212 -0.2158 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7598 0.0682 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 3.3276 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5551 -1.2485 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -0.0813 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 -1.7500 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 0.4909 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.3471 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -1.3249 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6252 -2.0259 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 -0.9879 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2852 -0.0231 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7353 -0.5063 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 1.1946 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 3.0906 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 3.7781 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 0.3057 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 3.3042 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 3.9916 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 3.7547 2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 -1.1355 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8423 -2.1623 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 -3.5070 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 -1.7721 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8842 -4.4614 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8304 -2.7265 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5290 -4.0711 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 1.6312 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 3.8252 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 3.3324 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4298 0.8819 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 -2.3601 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 1.1956 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 -2.0327 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 0.2554 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9533 -2.8391 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 -1.4367 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2542 -0.8424 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9695 0.7435 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7523 -0.9068 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7259 0.3043 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 2.2726 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 0.9944 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 0.9330 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4368 2.7406 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 3.9716 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 3.1198 3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 4.3426 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 3.9209 3.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 -0.3056 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4949 -1.5801 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0369 -3.8233 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7251 -0.7273 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6490 -5.5084 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3317 -2.4226 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7961 -4.8141 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 16 2 0 0 0 0
6 25 2 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 52 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 20 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 19 2 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 24 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 48 1 0 0 0 0
20 32 2 0 0 0 0
20 33 1 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 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 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
33 36 2 0 0 0 0
33 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 69 1 0 0 0 0
41 43 2 0 0 0 0
41 70 1 0 0 0 0
42 44 2 0 0 0 0
42 71 1 0 0 0 0
43 44 1 0 0 0 0
43 72 1 0 0 0 0
44 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
4.2 InChl
InChI=1S/C35H29NO8/c1-22-32(25-12-15-29-31(19-25)41-17-16-40-29)33(37)27-14-13-26(20-30(27)43-22)44-34(38)28(18-23-8-4-2-5-9-23)36-35(39)42-21-24-10-6-3-7-11-24/h2-15,19-20,28H,16-18,21H2,1H3,(H,36,39)/t28-/m1/s1
4.3 InChlKey
ABYCMKKPIMVSNT-MUUNZHRXSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)C5=CC6=C(C=C5)OCCO6
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
