3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.9626 -3.4365 1.1399 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6413 2.9254 2.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 -1.1777 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 -0.4592 -1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 1.8781 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 1.9754 -1.8221 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2697 0.7169 -1.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4088 1.8061 -2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 0.6608 -1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 2.4667 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 -0.6084 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 1.1030 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 0.7062 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 2.2400 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 -1.3237 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 1.0577 2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3507 1.7638 2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 -0.0924 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -2.4959 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -1.4819 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 0.5510 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 -2.2350 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -0.2020 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -1.5951 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 -4.7433 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3517 2.7319 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.5803 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 2.7490 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 1.5217 -3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 0.7827 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 0.3958 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 3.5461 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 2.3534 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -0.9136 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -1.4117 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 0.7181 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 2.0169 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 -2.1311 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -3.1247 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 -1.9966 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 1.6359 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 -3.3197 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6000 0.2962 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -2.1814 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -5.3036 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 -5.4324 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -4.3149 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-(2-methylsulfanylacetyl)-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C20H22N2O2S/c1-25-13-19(24)21-10-14-9-16(12-21)20-17(15-5-3-2-4-6-15)7-8-18(23)22(20)11-14/h2-8,14,16H,9-13H2,1H3/t14-,16+/m0/s1
4.3 InChlKey
XVYLHOACFQJYJF-GOEBONIOSA-N
4.4 Canonical SMILES
CSCC(=O)N1C[C@@H]2C[C@H](C1)C3=C(C=CC(=O)N3C2)C4=CC=CC=C4
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
