3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.7292 -0.8557 -1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 2.7334 0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 1.3795 -0.3046 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1836 0.7126 -0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 2.4476 0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 2.3231 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 1.1237 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 3.2429 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6317 0.6259 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 2.8217 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 1.9590 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 3.9677 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 0.2269 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 3.7729 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 0.9821 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 -0.1015 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 -0.3053 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 -1.4145 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 -2.6256 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2764 -0.2787 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 -1.5247 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -1.4080 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -3.8303 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 -2.6577 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -2.6127 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7269 -1.4717 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 -2.7177 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -3.8239 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 -2.6911 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 4.2650 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 3.2677 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -0.4203 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7336 0.6551 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 3.1004 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 3.3858 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 4.8362 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 4.0986 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 4.5623 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 3.7935 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 1.7477 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 0.9141 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 -0.2231 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 0.4141 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 0.6644 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -1.5617 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 -0.4736 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -4.7831 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4204 -2.1507 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -2.2018 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -3.6863 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 -2.6077 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 -1.4511 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 -3.6672 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 -4.7618 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 -3.6200 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
4.2 InChl
InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
4.3 InChlKey
VLULRUCCHYVXOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1CN2C(=O)C3=C(CCN(C3)CC4=CC=CC=C4)N5C2=NCC5
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
