3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
5.0776 1.1572 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8580 0.1496 0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 0.5822 0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9836 -0.6960 -0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5143 -0.7811 0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2458 0.4364 -0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0947 0.3337 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9561 1.7922 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -1.8077 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 1.7754 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -1.1630 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1551 -2.0724 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 0.7266 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 0.3648 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 -2.1591 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 -0.8740 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 1.5076 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 -0.9293 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 1.4370 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 0.2198 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -0.6739 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -0.7533 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1763 0.3569 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 0.5064 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 1.7955 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 2.7285 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -2.6880 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -2.1318 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 2.0014 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 2.6019 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 -1.3217 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 -1.6118 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 -2.9544 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -2.0992 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -0.1000 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1649 1.6495 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 0.7718 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -2.4308 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 -2.9648 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 0.8606 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 2.4769 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 -1.8845 0.5073 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5313 2.3393 -0.1777 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -0.7722 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
M ISO 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3D,10D
4.3 InChlKey
VOXZDWNPVJITMN-JXCLBMSPSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)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
