3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
5.3421 1.5990 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 1.7026 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 -0.8251 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 0.7303 0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5283 -0.6559 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0766 -0.9108 0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1722 0.1569 -0.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4846 0.6442 -0.3649 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1742 1.7969 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -1.6040 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 1.5954 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 -0.7885 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -2.3053 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 0.9634 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -0.0940 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -2.5455 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -1.3845 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 0.9237 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 -1.6083 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 0.6855 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -0.5791 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7876 2.5032 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 -0.6957 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -0.8284 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 0.0225 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 0.7743 -1.4533 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3414 1.7558 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 2.8025 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -2.5246 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -1.8884 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 1.8562 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 2.3214 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -0.8187 0.9298 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5497 -1.2051 -0.7868 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2613 -3.0840 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -2.4008 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 0.2451 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 0.8955 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 1.9635 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -2.7446 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -3.4441 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 1.4123 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 1.9205 -0.7942 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4562 -2.6008 0.5676 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4759 -1.7577 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5198 3.2648 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 3.0037 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 1.8923 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 20 1 0 0 0 0
2 22 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 23 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 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 12 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 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
M ISO 5 26 2 33 2 34 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-1,4,16,16,17-pentadeuterio-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1/i6D2,9D,10D,18D
4.3 InChlKey
CQOQDQWUFQDJMK-AGCGVRMISA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O
4.5 lsomeric SMILES
[2H]C1=C2CC[C@@H]3[C@@H](C2=C(C(=C1O)OC)[2H])CC[C@]4([C@H]3CC([C@]4([2H])O)([2H])[2H])C
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
