3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-0.5200 2.3345 1.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -1.4485 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 -2.3159 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5416 0.8934 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 0.8816 1.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4013 0.0471 -2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8338 0.3047 -3.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 -1.6355 2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 -3.6530 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 0.9673 2.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 2.3498 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 1.6749 0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7553 0.8246 -0.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9547 3.0827 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9262 1.6946 0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4526 3.1575 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 -0.5337 0.4894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7611 1.1429 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 -0.2371 0.1978 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1874 -1.1832 0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9378 0.6494 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -0.9484 -0.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3015 1.4391 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 -0.0241 -0.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5468 1.7723 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 -2.3178 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -0.2380 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 -1.1781 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7665 1.5034 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 1.0454 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -0.0220 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -0.1796 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -0.8123 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2035 1.1724 -1.4467 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2936 -1.9229 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 0.8932 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 -1.5785 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -3.4872 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 1.2507 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -2.8677 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 -4.5764 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 2.0782 3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 3.9255 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 1.5436 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 3.5192 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 3.8419 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -0.3521 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -0.0664 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -1.5199 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 0.1952 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 1.6105 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 -0.0178 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 1.0127 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 2.7472 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 1.4664 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -2.2767 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -2.6794 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -3.1164 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 -1.7216 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 1.8118 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -0.8836 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -0.0738 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -1.0049 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 2.0189 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5404 0.8414 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 1.8851 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 0.8108 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8814 -1.7348 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 -2.4316 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 -1.6195 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 -2.3661 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -3.1761 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 -3.7549 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 -4.7624 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 -4.2980 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 -5.4954 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3255 0.0726 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 1.7181 3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0075 2.4956 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 2.8412 3.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 20 1 0 0 0 0
3 38 1 0 0 0 0
4 30 1 0 0 0 0
4 34 1 0 0 0 0
5 30 2 0 0 0 0
6 34 1 0 0 0 0
6 77 1 0 0 0 0
7 32 2 0 0 0 0
8 35 2 0 0 0 0
9 38 2 0 0 0 0
10 39 1 0 0 0 0
10 42 1 0 0 0 0
11 39 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 32 1 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
28 33 2 0 0 0 0
28 59 1 0 0 0 0
29 34 1 0 0 0 0
29 60 1 0 0 0 0
31 39 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 40 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 41 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6S,7aS)-4,5-diacetyloxy-3-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
4.2 InChl
InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,23-26,36H,1,12-13H2,2-8H3/t18-,19-,21+,23-,24-,25+,26-,29-,30+,31+/m0/s1
4.3 InChlKey
JMIQCHPADBJCET-BCZXVPBKSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=C[C@H](OC4=O)O)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C
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
