3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.3312 2.0557 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6429 -0.1111 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 -0.2326 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 0.4690 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 -0.6190 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 0.6079 -0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2405 -1.3679 -0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4969 -0.0351 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -1.3955 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -0.3481 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8440 0.9551 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0381 -0.2954 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 -1.3805 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2594 1.7636 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 -0.4984 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 0.3230 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3627 1.4490 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -0.9503 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 1.3036 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 -1.0959 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2982 0.0310 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 -0.2388 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8151 -0.3894 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -2.3462 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 0.5700 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5485 -0.1887 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 -2.2266 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -1.4965 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1322 0.3038 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 0.2646 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -1.2206 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 -2.3220 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4901 -0.7877 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 -1.6321 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0535 2.2065 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 2.5577 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3074 1.4490 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -1.5151 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 1.4238 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 2.4471 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 -1.8631 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 2.1856 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -2.0897 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 0.4938 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 -0.4820 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9888 -1.2919 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
22 23 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl] acetate
4.2 InChl
InChI=1S/C19H23NO3/c1-12(21)23-14-7-5-13(6-8-14)20-11-15-16-9-10-19(4,17(15)22)18(16,2)3/h5-8,11,16,20H,9-10H2,1-4H3/b15-11-/t16-,19+/m0/s1
4.3 InChlKey
BEVDSDJMJLBWHO-IDSADKGKSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)N/C=C\2/[C@@H]3CC[C@](C2=O)(C3(C)C)C
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
