3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-2.6216 -1.8826 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8154 -0.9660 -0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7642 0.4686 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 3.8154 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 0.7813 3.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 2.1302 -1.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 -2.3958 -1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 -3.6138 -0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 -3.1425 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 1.7375 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8644 0.2751 0.8829 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4311 0.8094 -0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3129 0.3827 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 0.1692 -0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9316 1.6216 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9906 0.6571 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -0.6074 1.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3722 2.2350 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 2.2170 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -1.1698 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -0.6722 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 -0.8127 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9072 -1.2982 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 2.8422 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 -0.2209 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.6416 0.5762 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8494 -0.4506 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 1.0619 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 1.6427 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 0.9411 -2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.0366 2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 2.5236 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -1.8099 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 -2.6738 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2605 -2.1886 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 4.7846 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7592 -2.2035 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6591 -3.3098 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 0.1537 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 1.9973 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 1.6502 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 3.2719 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 2.5540 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 2.9541 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -1.8476 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 -1.5469 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 -1.6065 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -1.4371 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.7618 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 -2.3494 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 3.7619 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 3.1421 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 2.5068 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.2118 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -1.5442 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 -0.1421 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 1.9700 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8766 1.6294 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 1.3960 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 2.6752 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4098 0.6972 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.9963 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.3453 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 -0.8339 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 0.4121 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 0.7368 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 -2.8250 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0265 -1.6284 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 -1.1314 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 5.7695 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 4.7868 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 4.5778 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 -1.4441 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 -3.1834 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 -2.0249 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 -3.3102 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 -4.3154 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5947 -2.9765 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 35 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 36 1 0 0 0 0
5 28 2 0 0 0 0
6 32 2 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 27 1 0 0 0 0
15 32 1 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
35 37 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (3S,4aS,6aS,7R,7aS,9S,10aS,11bR)-3-acetyloxy-11b-formyl-4,4,6a,7a,9,10a-hexamethyl-8-oxo-2,3,4a,5,6,7-hexahydro-1H-naphtho[2,1-f][1]benzofuran-7,9-dicarboxylate
4.2 InChl
InChI=1S/C29H40O9/c1-16(31)37-19-11-13-29(15-30)17(24(19,2)3)10-12-25(4)18(29)14-26(5)27(6,20(25)21(32)35-8)22(33)28(7,38-26)23(34)36-9/h14-15,17,19-20H,10-13H2,1-9H3/t17-,19-,20+,25+,26-,27+,28-,29+/m0/s1
4.3 InChlKey
JEHYCVQFODYUES-AIMGOHBSSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3(C2=C[C@]4([C@]([C@@H]3C(=O)OC)(C(=O)[C@@](O4)(C)C(=O)OC)C)C)C)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
