3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.7944 1.3896 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9009 -1.1993 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0936 -0.0327 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 0.7354 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7522 -0.5398 0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2977 -0.7008 0.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5215 0.5137 0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8246 0.5643 0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6323 1.9465 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -1.6374 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 -0.9408 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1237 1.8600 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -1.9935 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4243 0.8089 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 0.3715 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -2.1597 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 -0.9018 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 1.4855 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 -1.0210 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 1.3518 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7650 0.0994 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -0.4589 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 -0.7255 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 0.4863 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8240 0.7907 1.5539 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7615 2.0077 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 2.8798 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6065 -2.0417 -0.8418 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6801 -2.4708 0.8708 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6935 -1.3168 1.1652 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0540 2.0344 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 2.6927 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -2.8675 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 -1.9705 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 -0.0401 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 0.8342 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 1.7179 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 -2.4781 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 -2.9603 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 2.3117 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -2.1620 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 2.4812 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 -2.0035 -0.4674 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8628 2.2328 0.0023 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2924 -0.9713 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
M ISO 6 25 2 28 2 29 2 30 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D,9D2,16D,17D
4.3 InChlKey
PROQIPRRNZUXQM-BRKOECIYSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C([C@]([C@]4([2H])O)([2H])O)([2H])[2H])C)C(=C1O)[2H]
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
