3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
4.9682 -1.8982 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 -1.7193 1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 0.1016 0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0160 1.2748 -0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3186 0.6237 -0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9401 -0.4144 -0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4710 -0.5275 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4534 1.0403 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 -1.2141 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7298 2.4934 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 2.1309 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -1.3785 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 0.4130 0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4660 -0.0732 0.4817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7460 -0.1088 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 1.4730 -2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9549 -1.9843 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 1.8817 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 0.2431 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 2.0515 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -0.1410 -2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8360 0.4537 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 -2.1433 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 -1.5414 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1530 -1.2534 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 -0.6907 0.5523 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2998 0.8696 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 0.8951 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9951 -0.7858 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1981 -0.2505 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3932 0.5668 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4328 -0.3880 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 0.5372 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -0.7522 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -2.0771 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 -1.2993 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 2.6586 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 3.4279 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 2.7205 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 2.3675 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -2.4165 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 -1.2802 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 0.0993 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3725 0.0179 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 0.7304 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 -1.0052 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -0.2320 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 1.7213 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 2.3078 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 0.5984 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 -2.3346 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 -2.6530 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 2.4457 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 2.3619 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 3.0779 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 0.8757 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 -0.2136 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -0.8140 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0884 1.3960 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 0.6160 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7286 -3.1840 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 -1.9172 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -1.7319 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 -2.1921 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 -0.6191 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3757 0.7115 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 0.4223 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 1.9507 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 0.4727 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6934 0.7389 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 1.9765 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9139 -1.3474 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4671 0.8466 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9027 1.5056 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0181 0.0175 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2464 -1.0020 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2361 -0.8625 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7761 0.5945 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 20 2 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 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
26 29 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 2 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 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
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25+,28-,29+,30-/m1/s1
4.3 InChlKey
WAGHSYJXJAHWPX-LLUYJYKPSA-N
4.4 Canonical SMILES
CC(=CC1CC(CO1)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C)C
4.5 lsomeric SMILES
CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)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
