3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
-6.8383 -0.6520 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6294 -2.6875 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 -2.8696 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 1.2764 -0.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9703 0.0119 0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1150 0.9524 -0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7959 0.9922 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5389 0.1790 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 0.4816 1.1005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2378 0.8404 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8230 -0.0815 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.3942 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 0.3183 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 1.4875 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0068 0.2374 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -0.4966 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -0.7798 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 0.1770 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 2.6085 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 2.1067 -0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1700 -1.3258 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4191 -0.5622 -0.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8886 0.0526 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 2.4962 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 1.5675 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4571 -0.5596 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 1.8239 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 2.4011 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 0.6070 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3066 -1.7733 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 -0.4739 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8036 -1.7306 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1398 -1.7292 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3613 -1.5998 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4692 -1.9611 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -2.7292 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 0.1758 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 1.2510 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -1.0816 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 0.6107 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 0.5426 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 2.2802 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 -0.5695 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 1.0072 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 1.0774 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 2.5585 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.4524 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 0.1330 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 -1.5938 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -1.1486 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9445 -0.8348 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 0.6257 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 2.6702 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 3.4764 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 2.7494 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 3.0230 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 -1.5565 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -1.3342 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 -2.1738 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9947 -1.5706 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 1.0259 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 -0.5666 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 2.7286 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 2.8648 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 3.1007 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8262 1.4006 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9139 2.0703 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 2.2608 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5500 -0.6082 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -0.0904 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 -1.5999 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 2.6813 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 1.7660 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 1.4935 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 3.0318 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 2.9632 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 0.6673 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2749 -0.4739 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1735 -2.6328 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1273 -0.8595 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2123 -1.6974 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 -1.3744 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1091 -0.8327 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7390 -2.5480 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 -2.1062 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1618 -1.1237 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9537 -2.8740 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 -3.4448 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 -1.7483 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -3.0211 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 30 1 0 0 0 0
2 30 2 0 0 0 0
3 33 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 29 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 31 2 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,10S,13R,14R,17R)-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C33H54O3/c1-22(12-11-18-29(3,4)35-10)24-15-20-33(9)26-13-14-27-30(5,6)28(36-23(2)34)17-19-31(27,7)25(26)16-21-32(24,33)8/h11,18,22,24,27-28H,12-17,19-21H2,1-10H3/b18-11+/t22-,24-,27-,28+,31-,32-,33+/m1/s1
4.3 InChlKey
MRPFDWFASMKBQZ-WNWQNHTBSA-N
4.4 Canonical SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)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
