3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
5.5853 -1.2129 0.0605 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -3.6128 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 2.2822 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 -0.1431 -2.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 -4.7213 1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 2.0896 2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 -0.1995 2.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1540 4.3396 -1.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 -1.8686 1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -1.4030 -0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6955 4.6272 1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 -1.6276 -0.7773 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 -0.7209 0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6533 -1.8949 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5018 -0.5933 -0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3655 -2.5039 0.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4423 -1.4783 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 0.7437 0.9992 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6472 -2.7679 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -1.5156 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 0.2446 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 1.5778 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 -1.4624 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -2.9206 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 1.6446 -1.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6944 -2.7145 -1.0666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4710 -3.7271 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 0.7915 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -2.2663 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 -2.0039 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 -2.0397 -2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 3.6441 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 -1.6459 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8551 2.2820 3.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 4.1792 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6213 0.5543 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 1.0449 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 1.4323 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 2.4135 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2350 2.8009 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6712 3.2916 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 5.0603 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 0.0680 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -1.7795 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 -1.7512 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 -0.8229 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 1.2257 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 -3.1822 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 -3.5310 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -0.7387 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3295 -1.0671 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 2.6025 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 1.1747 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 -1.2861 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 -1.1650 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9071 -2.5439 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -3.2319 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -3.8432 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 -2.5295 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 2.1808 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -3.3285 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -2.0491 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -2.1489 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -1.3771 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9907 3.3567 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6618 1.8162 4.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7631 1.8718 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 3.7458 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 5.2654 -3.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 3.9498 -3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 0.3774 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6456 1.0734 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 2.7269 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 3.4804 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2102 6.1488 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 4.6503 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 4.8459 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 12 1 0 0 0 0
1 36 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 21 2 0 0 0 0
5 27 2 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 28 2 0 0 0 0
8 32 2 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 30 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 35 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 71 1 0 0 0 0
38 40 2 0 0 0 0
38 72 1 0 0 0 0
39 41 2 0 0 0 0
39 73 1 0 0 0 0
40 41 1 0 0 0 0
40 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
4.2 InChl
InChI=1S/C30H35NO10S/c1-17(32)40-23-14-22(27(34)39-5)29(2)12-10-21-28(35)41-24(15-30(21,3)26(29)25(23)33)18-11-13-31(16-18)42(36,37)20-8-6-19(38-4)7-9-20/h6-9,11,13,16,21-24,26H,10,12,14-15H2,1-5H3/t21-,22-,23-,24-,26-,29-,30-/m0/s1
4.3 InChlKey
MNHJYBMAGFNVCH-KLKKBBNASA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=CN(C=C4)S(=O)(=O)C5=CC=C(C=C5)OC)C)C(=O)OC
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
