3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 96 0 1 0 0 0 0 0999 V2000
-0.0002 -0.0022 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 1.4542 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -1.4574 1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3307 -0.8637 0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3291 0.8690 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0408 1.0633 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0415 -1.0583 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 0.9832 -0.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6578 -0.9860 -0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6244 0.6277 0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6246 -0.6281 0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4196 1.8552 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4211 -1.8590 -0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0086 1.9594 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -1.9587 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 3.1060 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 -3.1084 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 -0.2790 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 0.2751 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 2.7935 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8068 -2.7936 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -0.1078 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 0.1082 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 -0.3345 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 0.3344 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 -0.8281 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 0.8249 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 2.3398 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.3458 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.0981 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -1.1021 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -0.8141 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 0.8131 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 -0.1531 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0668 0.1556 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9552 -1.5006 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 1.5005 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 -0.8442 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1858 0.8475 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1325 -1.5157 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 1.5177 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2199 0.1838 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2195 -0.1778 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4428 0.0743 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4423 -0.0661 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 1.6259 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -1.6287 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 1.7745 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 2.5630 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 -1.7722 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 -2.5623 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 3.6753 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 3.7816 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 -3.6782 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -3.7840 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 -1.0769 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -0.0909 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 0.0852 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 1.0732 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 2.2907 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 3.7377 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -3.7370 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2642 -2.2906 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -0.5548 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 -1.3012 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 0.0791 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 0.5564 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 1.3005 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 -0.0797 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -0.2245 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -1.8511 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8220 0.2206 -3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 1.8472 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 2.9764 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 1.5306 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 2.9346 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 -2.9836 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 -1.5377 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 -2.9400 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 0.3408 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1418 -0.3373 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9248 -2.0302 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9221 2.0289 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9983 -2.0553 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9956 2.0579 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9530 -0.8707 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1250 0.8970 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1593 0.1421 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9518 0.8789 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1251 -0.8888 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1587 -0.1322 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 30 2 0 0 0 0
3 31 2 0 0 0 0
4 38 1 0 0 0 0
4 42 1 0 0 0 0
5 39 1 0 0 0 0
5 43 1 0 0 0 0
6 42 2 0 0 0 0
7 43 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 47 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 21 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 21 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 26 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 27 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 32 2 0 0 0 0
22 34 1 0 0 0 0
23 33 2 0 0 0 0
23 35 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 32 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 33 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 2 0 0 0 0
34 80 1 0 0 0 0
35 39 2 0 0 0 0
35 81 1 0 0 0 0
36 40 2 0 0 0 0
36 82 1 0 0 0 0
37 41 2 0 0 0 0
37 83 1 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
45 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] (1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38+/m1/s1
4.3 InChlKey
OUJQRQRBNRGQTC-SPGSYPTKSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)OC(=O)[C@]4(CCC[C@]5([C@H]4CCC6=C5C=C(C=C6)OC(=O)C)C)C)C)C=C1
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
