3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-7.9672 0.5797 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 0.4837 -0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2369 -1.5012 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 0.4280 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1634 -0.9168 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0802 -0.0353 0.1760 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7666 0.7077 -0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6601 -0.6973 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 -1.8439 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 0.4646 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 -0.6513 0.0950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1473 1.4333 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -1.4013 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 1.6241 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 -0.5423 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -1.8457 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 0.9164 0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8907 -1.5211 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 1.0538 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3009 1.3947 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -1.5278 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6247 0.7336 -0.5272 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7575 1.0959 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 1.6456 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 0.3031 0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6194 -0.5186 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7147 -1.8175 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 2.2596 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 0.9615 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 0.4292 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3133 0.5569 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2343 -0.0834 -1.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6982 -0.0345 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6027 -2.1337 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 -0.2192 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4936 -2.9063 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 -1.7190 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 -1.1893 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 1.1051 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 2.4223 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 -1.3481 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 -2.1379 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 1.8771 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 2.5107 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4295 -2.6748 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -2.2101 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 1.0895 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 -2.4667 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -1.0180 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 0.4539 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 1.1634 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 2.0564 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 2.4826 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 1.0899 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 -1.7060 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 -0.8991 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -2.5020 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6498 1.5838 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1810 1.9564 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7886 0.2767 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 2.6028 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 1.2056 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 1.9031 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 -0.7686 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1670 0.2860 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4155 -1.4606 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7054 -0.3696 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 -1.8692 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8049 -1.8461 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3253 -2.7292 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 2.1445 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 2.8399 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 2.8983 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 0.7806 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 2.0472 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2408 1.4214 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6449 0.9846 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9849 -0.6203 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3469 1.6296 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4710 0.1728 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7425 -1.0950 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4561 0.4918 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9712 0.0603 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 -3.2128 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 -1.9338 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 -1.8027 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 76 1 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 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 9 1 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
17 47 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 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 29 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-methoxy-5-methyloxan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C31H52O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h19-21,24-27,32H,9-18H2,1-8H3/t19-,20+,21-,24+,25+,26-,27+,29-,30-,31+/m1/s1
4.3 InChlKey
GXUWTINUKVNWNB-BOIFOUFSSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H](O[C@@H]1OC)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)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
