3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
3.8524 5.0127 -1.5456 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 1.1489 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 -0.4949 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -1.2675 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 -2.9767 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 2.0058 1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3203 -0.8893 -0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3490 1.6601 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 -0.5391 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -1.3518 -1.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 0.6824 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1326 -2.1190 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 -3.0841 2.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 -3.6104 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -0.6099 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3466 -1.3263 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 -0.8642 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 0.8068 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 -0.6007 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 0.1771 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 -1.5869 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 0.8959 -0.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3628 0.2449 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9271 -0.0601 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 -1.9308 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 1.7036 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 -0.0193 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 0.2022 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 1.3609 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 2.3678 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 -1.9237 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0052 -0.8665 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -1.1372 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2845 3.2887 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3727 1.3066 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -3.0618 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0887 2.0633 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 5.3925 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9756 -1.5825 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -3.2210 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 -3.1586 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2598 -4.0399 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8271 -4.1044 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 -1.5885 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 -2.6145 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -1.3356 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 0.6947 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 2.7048 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 1.2913 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 2.4506 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 2.6794 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 -0.8564 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -2.0720 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 -1.4263 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 3.0021 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 3.2178 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -2.8001 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 -3.9801 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7343 -3.3082 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -2.8089 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8065 -0.1548 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 2.8993 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 1.3976 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0336 2.4536 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 6.4519 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 4.8080 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 5.2024 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 38 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 60 1 0 0 0 0
6 29 2 0 0 0 0
7 32 1 0 0 0 0
7 61 1 0 0 0 0
8 35 2 0 0 0 0
9 16 1 0 0 0 0
9 24 2 0 0 0 0
10 16 2 0 0 0 0
11 22 1 0 0 0 0
11 27 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
17 20 1 0 0 0 0
17 25 2 0 0 0 0
18 26 2 0 0 0 0
19 23 1 0 0 0 0
20 28 2 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 30 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 33 1 0 0 0 0
28 32 1 0 0 0 0
28 35 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 36 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 37 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,9bR)-6-acetyl-2-[1-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
4.2 InChl
InChI=1S/C27H29N3O7S/c1-11-21(33)19(13(3)31)23-20(22(11)34)27(4)17(36-23)10-16(32)18(24(27)35)12(2)28-15(8-9-38-5)26-29-25(30-37-26)14-6-7-14/h10,14-15,28,33-34H,6-9H2,1-5H3/b18-12+/t15?,27-/m0/s1
4.3 InChlKey
GYAQERDWVWOZLT-CZPGXGCHSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NC(CCSC)C4=NC(=NO4)C5CC5)/C3=O)O2)C)C(=O)C)O
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
