3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
3.5607 0.1291 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1026 1.3292 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2046 -0.5845 1.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -1.9802 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 0.8931 0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8169 -0.5533 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9747 0.6060 0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5274 -1.1318 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -0.4644 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -0.5879 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 1.5597 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 0.5843 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3335 0.4970 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 1.7254 1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5407 -0.7798 0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5335 1.5930 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 1.7647 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -1.5184 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -0.8415 -0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1521 -1.4898 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -1.2844 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3423 0.9040 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 1.0940 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 0.3850 -0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6714 0.0368 -1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6378 0.2273 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 1.7462 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 3.0532 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8107 -0.5046 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -2.3152 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6597 -0.9320 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1751 -0.8894 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7943 -2.2707 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 -0.7947 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -2.2276 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -1.3918 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -0.2671 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 2.5857 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 1.0413 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 1.9325 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 -1.4998 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 1.5958 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 2.5642 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 1.4687 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 2.8213 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 1.7179 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -1.5959 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 -2.4903 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -1.0679 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -2.4488 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 -1.7519 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -0.5706 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -2.2286 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 1.9897 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 0.5904 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 1.8143 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5889 0.3838 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 1.0022 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -0.4417 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 0.8271 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 -0.7494 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 1.9056 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 1.5858 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 2.7019 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 2.9142 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 3.5987 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6597 3.7085 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 0.4968 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 -1.2186 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 -2.6515 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 -2.4419 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -3.0008 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4661 1.7866 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5557 -0.4015 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4606 -0.2881 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6313 -0.3770 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4472 -2.7848 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8851 -2.1971 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5295 -2.8916 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
2 73 1 0 0 0 0
3 29 1 0 0 0 0
3 76 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
14 23 1 0 0 0 0
14 28 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 31 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
4.2 InChl
InChI=1S/C29H46O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-24,30,32H,7-17H2,1-6H3/t18-,22+,23-,24+,25-,26-,27+,28+,29+/m1/s1
4.3 InChlKey
WKRCCXBCFBIWPN-KNRSYIFPSA-N
4.4 Canonical SMILES
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C
4.5 lsomeric SMILES
CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)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
