3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.7830 -1.1333 1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -2.4301 -0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 1.7832 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0175 0.1230 -1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3330 0.6862 1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -0.5227 0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2217 0.7997 -0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2201 0.6285 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0620 -0.3858 0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1835 -0.0556 0.9269 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1074 -1.5513 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 -0.5035 -0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3121 -1.7346 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3392 1.5285 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 0.9696 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 1.9947 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 -1.1288 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 0.8997 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 1.8790 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -1.2894 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -1.2292 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3077 0.5809 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 -1.1490 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 1.2755 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2635 0.3052 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 -0.3403 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 1.4081 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 0.2455 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 0.0275 1.1349 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0067 -1.2488 1.8650 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6197 -2.5223 0.8263 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -2.3805 0.9553 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4354 2.6092 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.3742 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 0.4937 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 1.7729 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 2.4557 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 2.6758 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 -0.4413 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 -1.3547 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 -2.0612 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7891 2.8750 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 1.5521 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 -0.9298 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -2.3553 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -1.0819 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -0.8693 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 -2.3112 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -0.7645 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 -1.6473 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 -1.6061 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -3.2827 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 2.2824 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1850 -0.3573 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 -1.3561 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7886 -0.4417 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 56 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
M ISO 4 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
(8S,10R,11S,13S)-9,11,12,12-tetradeuterio-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15?,16-,18?,19-,20-,21?/m0/s1/i10D2,16D,18D
4.3 InChlKey
JYGXADMDTFJGBT-LTVXCZLVSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
4.5 lsomeric SMILES
[2H][C@@]1(C([C@]2(C(CCC2(C(=O)CO)O)[C@H]3C1([C@]4(CCC(=O)C=C4CC3)C)[2H])C)([2H])[2H])O
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
