3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.3330 -2.2399 -0.3167 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 -3.2953 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 -2.4754 -1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 -1.8218 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 -0.6596 2.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -2.1703 0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 -0.8435 -0.3148 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -0.0119 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9709 0.9104 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 2.1322 0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8005 0.2063 0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7563 0.6952 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 1.6569 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 2.1829 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6271 -1.4948 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 0.5972 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 1.0561 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -0.9034 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 0.1923 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8775 0.1362 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 1.3042 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 1.1925 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 2.3603 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9436 -1.0112 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 2.3044 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 3.0749 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 0.0915 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 0.4601 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 0.4261 2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 2.2718 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 1.7517 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 2.6773 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 2.7193 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -1.7372 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -1.9411 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.4096 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 1.4372 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -0.2817 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 1.3236 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 0.1197 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 1.8373 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 1.3493 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5125 1.1745 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 3.2228 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 3.1249 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -1.4324 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
4 18 2 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
4.2 InChl
InChI=1S/C18H21NO5S/c1-17(2)11-7-8-18(17)10-25(23,24)19(14(18)9-11)15(20)12-5-3-4-6-13(12)16(21)22/h3-6,11,14H,7-10H2,1-2H3,(H,21,22)/t11-,14-,18-/m1/s1
4.3 InChlKey
UJCSAJNSMWSFHF-YRILPIOLSA-N
4.4 Canonical SMILES
CC1(C2CCC13CS(=O)(=O)N(C3C2)C(=O)C4=CC=CC=C4C(=O)O)C
4.5 lsomeric SMILES
CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)C4=CC=CC=C4C(=O)O)C
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
