3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-0.7447 -0.7878 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 -0.7215 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 -2.8142 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0936 0.0425 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8003 1.5711 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4019 -0.7418 2.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1496 -1.6923 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -1.3181 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 -2.4078 -1.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7625 -3.6915 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 -3.6067 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 0.2975 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 0.6423 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 -2.0574 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 -0.3759 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 0.2886 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 -0.4375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -4.8956 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -0.7464 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 0.5958 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 0.2329 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.3193 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7947 -0.4255 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8127 0.6003 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4797 1.2704 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 1.6298 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 -1.0512 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4073 0.4352 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8275 1.6424 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5025 1.4861 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 2.9210 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4186 2.2582 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8928 2.6083 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9331 4.0430 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6081 3.8865 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7452 -2.5853 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -4.5196 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -3.9475 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 -2.7763 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -3.4125 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -0.7136 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 -4.8177 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 -5.1025 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -5.7467 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 -1.2693 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 1.1172 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 0.4805 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 1.6237 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3654 0.3252 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 2.1527 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4050 0.6642 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1105 -0.3898 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7282 0.4953 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 3.0557 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4121 1.6540 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9759 3.2481 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4676 2.4157 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4178 2.4867 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 5.0385 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9118 4.7602 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 23 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
15 19 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 53 1 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8-methoxy-6-oxobenzo[c]chromen-3-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
4.2 InChl
InChI=1S/C27H25NO7/c1-3-7-23(28-27(31)33-16-17-8-5-4-6-9-17)26(30)34-19-11-13-21-20-12-10-18(32-2)14-22(20)25(29)35-24(21)15-19/h4-6,8-15,23H,3,7,16H2,1-2H3,(H,28,31)/t23-/m1/s1
4.3 InChlKey
RXJCBCVXFFUMIL-HSZRJFAPSA-N
4.4 Canonical SMILES
CCC[C@H](C(=O)OC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)C(=O)O2)NC(=O)OCC4=CC=CC=C4
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
