3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
2.6575 0.6071 1.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 -0.3361 -1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 -3.0648 -0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -2.6535 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 1.3204 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 1.1187 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1266 -0.2382 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4268 -0.8653 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4545 0.0508 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3332 1.7494 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0594 0.2095 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 1.9261 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 1.2791 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 2.0148 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5601 -2.2690 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 1.9604 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 3.4606 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.5425 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -0.2971 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 -1.6340 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 -2.2989 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 -2.5823 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -0.8432 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -0.8786 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 -0.3718 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 1.3446 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 2.8372 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 2.8240 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 1.5355 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 1.5288 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6983 2.4683 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 2.5256 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 3.5081 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 3.9525 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 4.0514 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 0.6327 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 0.0621 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -3.9900 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 0.2617 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 -3.0094 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -2.8425 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -1.5810 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1574 -3.0694 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 -2.0918 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 -3.3566 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5S,6S,7R)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
4.2 InChl
InChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/t11-,12-,13-,14-,17-/m1/s1
4.3 InChlKey
AYRGGDSIYYYSRA-CVXDVXMKSA-N
4.4 Canonical SMILES
C[C@H](CCC=C(C)C)N1C[C@@]23C=C[C@@H](O2)[C@H]([C@@H]3C1=O)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
