3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
7.5111 -0.3872 0.3824 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 -3.0549 0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.6982 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -0.3896 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7978 -1.0874 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 -4.4655 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 -0.9661 1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5949 1.0495 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 -3.1206 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 -2.6887 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -0.7074 -0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1681 -0.6280 -0.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6689 -1.1443 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 0.4256 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 -0.5172 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6667 1.5737 0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5301 -1.2815 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7496 -0.5227 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 -1.1663 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 0.9827 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 0.7880 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 0.0997 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 0.9194 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 1.5576 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2687 -1.0341 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0835 -2.0292 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 -2.6685 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -0.5402 -2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 0.1064 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 0.6897 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 2.0609 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 2.5659 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 2.1916 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 2.4370 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2439 2.3194 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 2.1837 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 2.4430 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 2.3073 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -0.6434 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1079 2.5440 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 -2.3233 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -0.6949 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 -1.1445 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0229 -0.7725 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -2.1567 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -0.5647 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1826 1.1096 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5913 1.4481 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4137 -2.1178 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4524 -0.6049 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 -2.4960 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 -2.0348 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 -3.2342 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -3.0669 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -2.9020 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 0.5401 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 -0.9958 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 -0.7268 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0423 0.9660 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9833 -0.1447 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6662 -0.7454 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 0.8611 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 1.5721 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7173 -0.1610 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 3.0079 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 3.5864 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8771 -2.0619 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 -4.8433 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 2.3244 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 2.0828 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6959 2.5425 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 2.3003 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 67 1 0 0 0 0
6 68 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 31 2 0 0 0 0
24 32 2 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
36 38 2 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3E)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
4.2 InChl
InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14+
4.3 InChlKey
HEAHZSUCFKFERC-LRVMPXQBSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C
4.5 lsomeric SMILES
CC1(C\2CCC1(C(=O)/C2=C/C3=CC=C(C=C3)/C=C\4/C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=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
