3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
6.5787 -2.1841 1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 1.3447 -0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 0.0982 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6998 0.9667 0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9643 0.7197 -0.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7074 -0.7513 0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2525 -0.3637 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 0.4979 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5107 2.3945 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 2.1033 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 -0.9747 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 2.1045 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 1.7063 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1622 0.2182 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 1.8922 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -1.1980 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 -1.8270 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -0.5325 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 -0.0830 -0.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6397 -1.1930 0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8295 -1.6979 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 -1.3672 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0499 1.2605 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 0.4261 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 0.7004 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 -1.4607 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7667 -0.0143 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5402 0.0698 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8537 -0.7387 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1583 0.9656 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0503 0.2173 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2024 -1.6369 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7357 -1.6625 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 0.8019 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 0.8887 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 0.8049 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 3.4251 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 2.2861 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 2.1288 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 2.8756 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -0.7137 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -1.9412 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 2.9927 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 2.3944 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7160 2.5695 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 1.4916 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 1.2409 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 2.8806 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 2.0309 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 -2.1574 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 -1.7897 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -2.8328 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 0.1722 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -0.8819 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 -1.4133 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -0.2387 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 -1.1438 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9746 -1.0212 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -2.6786 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -1.8054 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -2.1789 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 -0.6339 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9531 1.1678 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 2.2883 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1090 1.1233 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 -0.1845 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 1.4705 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4619 0.1612 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 0.8619 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 1.7051 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 -1.3867 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 -2.1440 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 -1.9677 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -3.0125 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 -0.6668 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8909 1.7682 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 0.3991 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 1.4436 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1332 0.9255 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9633 0.7958 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9943 -0.3371 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4239 -2.3865 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1370 -2.1850 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3415 -1.0470 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6804 -1.1000 2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8466 -2.3003 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6088 -2.3209 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 74 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 16 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 16 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 27 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
27 28 2 0 0 0 0
27 75 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
33 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(E,2R)-5,6,6-trimethylhept-4-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C32H54O/c1-21(11-12-22(2)28(3,4)5)23-15-19-32(10)25-13-14-26-29(6,7)27(33)17-18-30(26,8)24(25)16-20-31(23,32)9/h12,16,21,23,25-27,33H,11,13-15,17-20H2,1-10H3/b22-12+/t21-,23-,25-,26+,27+,30-,31-,32+/m1/s1
4.3 InChlKey
YXTREGVSJZZMLU-NUJIAJRHSA-N
4.4 Canonical SMILES
C[C@H](C/C=C(\C)/C(C)(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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
