3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-1.3077 -2.7786 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1046 0.1168 -1.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0363 -1.7801 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 0.8525 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3005 -0.5506 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4233 0.5853 0.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1824 -1.4566 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 -0.5127 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 1.8921 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 0.7001 0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5903 -0.8221 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 0.6131 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 -0.7273 -0.1006 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2061 1.9023 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 1.6138 0.9504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5869 1.3118 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -1.0092 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -0.8549 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -1.7289 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 1.6528 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -1.7513 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 1.2621 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 1.6671 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 1.2439 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1731 0.2835 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 2.9945 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 -2.1923 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 -0.8396 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 1.0593 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6915 0.6357 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1754 -0.6184 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6310 -0.9677 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2358 -1.7964 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 0.5226 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 -2.4946 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 -1.4805 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 1.6949 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 2.9121 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -0.7929 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -1.4309 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 -1.0073 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 2.1926 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 2.7039 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 1.6865 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 0.7001 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 2.3486 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.2654 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -0.3587 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 -1.0610 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -2.0181 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 -2.7428 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 -1.5164 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 1.3563 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 2.6830 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 2.2550 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7576 1.3896 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 0.6305 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9870 2.3191 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 2.0611 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 2.0197 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 0.3228 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 3.4959 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 3.6595 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 2.9549 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 -3.0609 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0502 -2.2856 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 -2.2649 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3175 0.1210 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 -1.0239 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 -1.6157 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 0.3598 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 2.0101 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4080 1.4557 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7946 -1.5194 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2597 -0.0713 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 -1.5466 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3948 -2.4091 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 -2.4207 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9744 -1.9964 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 2 0 0 0 0
3 32 1 0 0 0 0
3 79 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 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 24 1 0 0 0 0
15 26 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 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
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
24 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 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
4.2 InChl
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
4.3 InChlKey
SDAWCNCFVWQZDP-GOUGDUPLSA-N
4.4 Canonical SMILES
CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(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
