3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-6.6611 2.5165 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1156 -2.4151 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 -2.3708 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9632 -0.7903 0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1126 -1.8684 0.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1515 0.6412 0.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2655 -1.6238 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5101 -1.2721 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 -0.1693 -0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7234 0.0278 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 -3.0124 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 0.3523 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -2.9731 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 0.9490 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 0.4080 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -2.2164 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 -1.6631 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 2.1220 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.1949 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -2.4238 1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -1.0176 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3704 1.9177 -0.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5429 2.7119 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 0.5749 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 -0.3027 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 0.1799 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 0.3235 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -1.9987 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 0.7345 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6457 2.0364 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 3.1635 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 3.2168 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4228 4.4368 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 -1.8188 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -0.0931 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -2.8530 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 -3.9933 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 1.1752 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 0.0064 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -3.8074 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 -3.0827 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 1.7987 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 1.3615 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -2.4871 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5564 -3.1460 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -2.2527 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -1.8330 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 2.2095 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 2.7501 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -0.9274 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 0.6546 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 0.1744 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -2.8504 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -3.2308 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -1.6608 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 -0.8445 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 2.0124 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0663 2.7849 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 3.7488 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6300 -0.4492 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 1.1388 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5945 1.0085 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 0.1728 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4034 -0.2672 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -1.3528 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3554 0.8432 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 -0.8524 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5366 0.3730 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 1.1184 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 0.2688 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5342 3.4438 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 0.7676 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 -0.0010 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8662 -3.0403 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 2.0469 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5006 3.5249 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1866 3.9477 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 2.2680 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4862 4.6830 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1809 4.3533 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 5.2646 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 71 1 0 0 0 0
2 28 1 0 0 0 0
2 74 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 7 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 20 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 34 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 35 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 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 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,25+,28-,29+,30-/m1/s1
4.3 InChlKey
NBSBUIQBEPROBM-KUABDJQUSA-N
4.4 Canonical SMILES
CC(=CCC[C@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)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
