3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-3.7762 1.4705 1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 2.9882 -0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6259 -0.1329 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5697 1.2580 0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -0.7870 -0.7458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0949 0.6031 -0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2386 -0.3746 -0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5708 -0.6294 0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4121 0.5487 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 -0.5374 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 -1.6370 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1825 0.8163 0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8252 1.4527 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 0.9080 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.7459 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.7721 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 1.6617 -1.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2359 -1.4257 -1.2050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0712 -1.4122 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 -1.4967 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7201 0.7908 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0116 -1.4018 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 -1.4291 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2062 -0.0313 1.4531 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6881 -0.9036 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -2.7021 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -0.3725 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 0.1647 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2582 0.7914 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4116 -0.2200 2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 2.0133 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 1.0178 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 -0.0835 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 -1.1856 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 -2.6550 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 2.5183 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 1.3395 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 0.7131 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 1.6441 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -1.9579 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 -2.6201 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 2.6273 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 2.0166 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 1.2291 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 -1.7052 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -0.9769 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 -2.4545 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 -0.9838 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -2.5255 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 -1.5540 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1674 0.4140 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1200 1.8062 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 -0.9750 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6853 -2.4480 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 -1.4151 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 -2.0463 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -1.9263 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9628 0.4855 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 -1.7096 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 -0.1109 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -2.4896 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9966 -3.3324 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 -3.3210 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 2.3908 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 2.9435 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 -1.1728 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 0.4339 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9864 0.7701 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2987 -0.6459 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6672 0.9128 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9767 0.2156 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4442 -0.5572 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9783 -1.0972 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 1.7476 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 2.5310 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3538 2.7415 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0957 0.4907 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 64 1 0 0 0 0
2 17 1 0 0 0 0
2 65 1 0 0 0 0
3 24 1 0 0 0 0
3 68 1 0 0 0 0
4 29 1 0 0 0 0
4 77 1 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 20 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 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
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 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 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 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 31 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
4.2 InChl
InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3/t17-,18+,20-,21+,23+,25-,26-,27+/m1/s1
4.3 InChlKey
OKHIHQSRFVSUFP-YGKCLOMRSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C[C@@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)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
