3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
3.5473 0.0641 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 -0.6791 -1.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2415 -0.4667 0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 -2.1175 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 0.9625 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8327 -0.4619 0.5303 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0172 0.6525 0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5763 -0.9600 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -0.4542 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 -0.3342 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 1.5346 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 1.7796 0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3174 0.5874 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 0.7247 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5276 1.5784 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -0.6664 0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0754 1.9412 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -1.3113 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 -1.4955 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 1.0826 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 -1.1376 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9661 0.2563 -0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0542 -0.8137 0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4022 1.1035 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 3.0362 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 1.8649 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 1.1404 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5185 -0.1853 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -0.1932 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4149 -2.3220 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 -1.0914 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1248 -1.1070 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6987 -2.5119 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 -2.0504 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 -0.5443 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 -0.0562 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -1.2955 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 2.5467 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 0.9460 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 2.0841 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 1.4471 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 2.5930 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 -1.3691 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 1.6986 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 1.9511 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 2.9732 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -2.3265 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -1.2538 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -2.4309 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -1.1405 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -1.7881 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 -2.0962 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -0.4317 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1690 1.7686 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6555 0.4462 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 0.7697 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 0.3823 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 2.0891 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 2.7992 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 3.6879 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 3.6283 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 2.0939 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 2.8021 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 1.6506 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 1.3572 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3492 1.9248 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7792 0.8890 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 -0.6199 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 -2.8210 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -2.8385 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 -2.4978 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4009 -0.6178 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5479 -0.5330 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7489 -0.0796 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3086 -3.1130 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4423 -3.0221 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7893 -2.4803 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 28 2 0 0 0 0
3 29 1 0 0 0 0
3 74 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 10 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 20 1 0 0 0 0
12 25 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 26 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 23 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 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 31 1 0 0 0 0
22 56 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3'R,4S,5R,5'S,10S,13S,14S,17S)-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
4.2 InChl
InChI=1S/C29H44O4/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/h18,22-23,30H,7-17H2,1-6H3/t18-,22+,23-,25-,26-,27+,28+,29+/m1/s1
4.3 InChlKey
KHSHJGYTLGFEMC-LBQQCSDXSA-N
4.4 Canonical SMILES
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)CO)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(CCC(=O)[C@]5(C)CO)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
