3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.4327 -0.5600 -0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 2.7108 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 3.5104 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 2.1086 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5411 -1.3865 -1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8399 0.9669 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 0.4702 0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.5987 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1946 0.8730 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4880 -0.8590 0.6139 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4691 1.2254 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7857 -0.1219 -0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8646 1.5081 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 -1.4708 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 -1.1600 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -1.9430 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 0.6945 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 2.2958 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 -3.3011 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 0.1909 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 -3.8686 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 0.3951 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 -3.9866 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -0.5992 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 1.5736 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -0.4104 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 1.7626 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5332 0.7705 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4973 -1.3229 -2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 0.5324 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3359 0.9872 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -1.0859 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 1.5119 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -0.1077 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 -2.1280 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 -1.5325 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 -1.6600 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -2.0378 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 1.7671 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 0.2041 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 -0.8705 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 0.7044 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 4.2258 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -4.8965 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -3.2787 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2388 -3.8883 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -3.5808 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -4.9677 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 -1.5193 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 2.3527 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3477 2.6856 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9451 -0.3906 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4653 -1.4054 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -2.1629 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7059 1.0700 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7402 -0.5463 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8091 0.7507 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 18 2 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R,6S,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
4.2 InChl
InChI=1S/C23H27NO6/c1-13(2)11-18-23-9-7-16(30-23)19(22(26)27)20(23)21(25)24(18)10-8-14-5-6-15(28-3)17(12-14)29-4/h5-7,9,12,16,18-20H,1,8,10-11H2,2-4H3,(H,26,27)/t16-,18+,19-,20+,23-/m1/s1
4.3 InChlKey
YVNOQYLCFXZBIS-NXOMJONSSA-N
4.4 Canonical SMILES
CC(=C)C[C@H]1[C@@]23C=C[C@@H](O2)[C@H]([C@H]3C(=O)N1CCC4=CC(=C(C=C4)OC)OC)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
