3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-7.7398 0.5750 0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 1.8619 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 2.8465 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -0.6834 0.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9806 0.2228 -0.5121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5468 0.4209 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0132 -0.9767 0.4555 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3400 -0.9480 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8359 0.2979 0.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3093 -1.9992 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 1.5313 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 -0.2695 0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8166 -1.7862 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 1.2499 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9304 -0.8149 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -1.8731 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 1.5233 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 -1.5217 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 -0.0467 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 0.9079 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3341 0.3277 0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6356 1.6499 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3467 0.7152 0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5445 -0.5911 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5903 -2.1364 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 0.1236 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 1.1841 2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 -0.2538 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 2.8519 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5399 -0.7538 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 3.9805 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9738 -2.0211 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9993 -3.1374 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4078 -2.4575 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -0.3350 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -1.4556 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -1.5573 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 0.8053 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 -2.6466 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 -2.5540 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 2.1388 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 2.1574 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3686 -0.5796 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 -2.7924 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 -1.3514 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 0.8289 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 2.2084 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5603 -2.9352 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -1.6604 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 2.4984 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 1.3498 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -2.3451 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -1.4516 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 0.9414 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 -0.6742 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 0.0665 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 0.1229 -2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 1.7845 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 1.2215 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 0.0294 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 2.3955 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 2.0655 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5026 0.4451 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -1.2195 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6111 -0.8477 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6840 -2.0880 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -2.3456 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2648 -2.9885 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -0.7828 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 0.7575 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 1.5821 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 1.9984 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 0.4070 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9407 1.2493 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.6228 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -0.9901 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2854 0.0188 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 4.7729 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 4.3886 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 3.6268 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 -3.8135 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -2.8135 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 -3.7149 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7358 -2.9173 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0722 -1.6125 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5279 -3.1854 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 27 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 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 30 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-[(3R,5R,8S,9S,10S,13S,14R,17S)-3-hydroxy-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl] acetate
4.2 InChl
InChI=1S/C31H52O3/c1-20(2)10-9-17-31(8,34-21(3)32)24-13-12-23-22(24)11-14-26-29(23,6)18-15-25-28(4,5)27(33)16-19-30(25,26)7/h10,22-27,33H,9,11-19H2,1-8H3/t22-,23+,24-,25-,26-,27+,29-,30+,31+/m0/s1
4.3 InChlKey
BQJKHGNSCDXKDV-UQQZMTMNSA-N
4.4 Canonical SMILES
CC(=CCC[C@](C)([C@H]1CC[C@@H]2[C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@]3(CC[C@H](C4(C)C)O)C)C)OC(=O)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
