3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-3.0550 1.1428 0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -1.9648 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 2.6680 0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 -2.3861 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6842 -0.3166 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 -1.1847 -2.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 -2.1876 -0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 -1.1927 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 -0.8563 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3922 0.4262 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -0.1802 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8178 0.9154 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 -0.4123 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 -2.4834 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -1.6994 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 1.5041 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 -1.9983 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 -2.7345 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3444 1.2154 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 0.7078 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 -2.5853 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -2.9493 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1170 0.3202 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0620 2.3891 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 -2.3152 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 -3.2881 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 0.5988 -2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5520 2.6677 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3243 1.7724 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -1.2252 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 0.7412 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0199 1.6433 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3334 2.7341 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3364 1.3910 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 3.5727 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9661 2.2295 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2796 3.3204 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 1.8151 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5006 0.2167 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 -3.3248 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 -1.7267 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7810 -2.7937 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -2.4132 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 -3.7451 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 0.8935 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 0.4982 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 1.6290 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6479 -3.8105 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -2.1164 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -1.6824 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 -3.4100 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5775 -0.6100 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2482 3.0952 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 -4.1313 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -3.5785 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4331 -0.0997 -3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1111 3.5812 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7066 1.9889 -3.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 -2.1067 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0791 0.3198 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 1.3070 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3069 2.9397 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8810 0.5431 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4287 4.4217 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9909 2.0329 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7700 3.9732 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 25 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 30 2 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 28 2 0 0 0 0
24 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 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
4. 国际命名与标识
4.1 IUPAC Name
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylamino)butanoate
4.2 InChl
InChI=1S/C30H29NO6/c1-20-24-15-16-26(21(2)28(24)37-29(33)25(20)18-22-10-5-3-6-11-22)36-27(32)14-9-17-31-30(34)35-19-23-12-7-4-8-13-23/h3-8,10-13,15-16H,9,14,17-19H2,1-2H3,(H,31,34)
4.3 InChlKey
BJZJWXPRYLVIDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OC(=O)CCCNC(=O)OCC3=CC=CC=C3)CC4=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
