3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-3.2684 -1.7647 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -3.5265 -2.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 -1.1279 1.3267 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 -2.1358 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -2.9505 1.8104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0853 -0.6450 1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2646 -1.9249 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 -2.4417 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -0.1187 1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -3.2602 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -0.8743 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 0.4891 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -0.8999 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 0.4415 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.3209 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 0.0900 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 1.8436 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 2.7210 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -2.4390 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3569 2.6728 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -0.1854 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -1.3582 -2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.4225 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 2.4502 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 1.6513 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 3.7068 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 2.9077 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 3.9355 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -3.8773 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 0.0942 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -2.2957 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -1.7329 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -3.1704 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 -2.3311 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 0.0804 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 0.8412 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 -3.9605 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -3.7870 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 0.9604 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2149 -0.1032 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 -0.1045 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 1.4023 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 0.8195 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 1.7745 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 2.3504 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 3.2793 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 3.2647 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4772 3.6909 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3624 2.2432 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 0.6025 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 -1.5533 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 2.2947 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 0.8600 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 4.5078 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 3.0858 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 4.9139 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-(cyclohexanecarbonyl)-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C24H28N2O2/c27-22-12-11-21(18-7-3-1-4-8-18)23-20-13-17(15-26(22)23)14-25(16-20)24(28)19-9-5-2-6-10-19/h1,3-4,7-8,11-12,17,19-20H,2,5-6,9-10,13-16H2/t17-,20+/m0/s1
4.3 InChlKey
ADTANUWZRACORU-FXAWDEMLSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)N2C[C@@H]3C[C@H](C2)C4=C(C=CC(=O)N4C3)C5=CC=CC=C5
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
