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
-2.2963 -3.0347 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0351 1.1075 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -0.7503 -0.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3050 -0.8452 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8053 -0.7125 0.9050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6371 -0.9486 -0.7919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3206 0.6400 0.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4064 0.5979 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -2.0322 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 0.8595 0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9112 0.8045 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -1.9593 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4588 0.3170 -0.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4567 -1.8823 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 -1.8728 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6727 -0.3970 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 2.0577 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 1.1893 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 -1.6181 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -0.0572 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1776 -0.2471 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9292 2.2286 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 1.0961 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 0.9464 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8845 1.0261 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2287 0.7108 0.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8573 -0.6443 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2127 1.8985 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1188 -0.7308 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1450 -0.9746 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 3.2273 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.0265 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9001 -0.6885 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 -1.4138 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 1.4388 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 0.6737 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 1.4391 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 -2.9956 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -1.9547 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 1.8240 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 0.1325 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -1.8039 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -2.9504 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 0.9708 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -2.8779 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 -1.7934 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -1.8537 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 1.9255 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 2.9891 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 2.0797 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 0.3676 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 1.3865 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 -2.4912 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 -0.2024 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 -0.9842 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 -1.1546 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5718 -0.1416 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 3.0580 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2501 2.5102 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 0.5883 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 2.1041 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 1.2285 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4003 0.7617 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 1.2139 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 1.9527 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0082 0.6138 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4497 0.2801 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 -1.4427 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 2.0220 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1267 1.6918 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 -0.6154 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 -1.7101 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8324 0.0285 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9790 -0.3342 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -0.8669 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4455 -2.0109 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2531 3.1278 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 3.9723 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8857 3.6226 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 67 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9R,10R,13S,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20+,22+,23-,24-,25-,27+,28+,29+/m1/s1
4.3 InChlKey
ICFXJOAKQGDRCT-FJSJTIOKSA-N
4.4 Canonical SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)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
