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
7.7726 0.7895 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 2.7362 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 2.5582 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.2015 0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0187 -0.9704 0.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4785 0.5231 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2915 -0.1676 0.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4252 -0.8575 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2777 -0.7647 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9977 0.3674 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -2.1800 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 1.5221 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 -1.7064 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 1.6582 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -0.7267 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -2.1529 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6011 -2.0151 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 1.7453 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 0.2540 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -1.0001 2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 0.5313 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3897 0.5949 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6484 1.8396 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4228 0.7567 -1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -1.9076 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3315 -0.9042 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 0.0121 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3563 2.0283 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 0.7009 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3194 0.1825 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0705 -0.8149 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3767 -1.2867 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6330 -1.5470 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 0.0599 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 -0.8365 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6845 -3.0758 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 -2.4556 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 1.6030 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 2.3900 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 -2.0227 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -2.1664 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 2.2398 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 2.2675 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 -2.6972 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -2.7851 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -2.9295 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -1.9831 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 1.7002 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 2.6804 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 0.2487 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -0.5929 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 1.1666 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 -1.8897 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -0.1331 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -1.0421 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 0.3591 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 0.5416 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 2.0320 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 2.7166 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9330 -0.0660 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 1.6631 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 0.8998 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2324 -2.8778 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5596 -1.8305 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -1.9183 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4074 -1.1166 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8369 -1.7449 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1832 -0.0142 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -1.0673 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9123 0.1569 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 1.0132 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 0.5981 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9880 1.7803 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1872 3.7009 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6760 0.6753 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6599 -0.7092 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1778 -1.1807 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3075 -2.3388 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7179 -2.6283 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2786 -1.2758 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -1.3643 -1.8467 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,13R,14R,17R)-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-GIICLEHTSA-N
4.4 Canonical SMILES
CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C
4.5 lsomeric 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
4.6 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
