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
5.2249 1.3423 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 2.1620 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -0.3506 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 0.6438 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2521 -0.6688 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7932 -0.8529 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0463 0.3205 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2933 0.4936 -0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0651 1.8134 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2823 -1.7219 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 1.6963 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6305 -0.9880 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 -2.1788 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 0.7690 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 0.1498 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -2.3626 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -1.1292 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 1.2391 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -1.2760 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 1.0777 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 -0.1788 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 -0.6317 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -0.8429 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0219 0.2585 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 0.6981 -1.4450 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2108 1.8392 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 2.7709 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -2.5982 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -2.0693 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 1.8972 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 2.4999 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2198 -1.3886 -0.9426 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2291 -1.1247 0.7976 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8262 -3.0266 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -2.1942 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 -0.0270 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 0.7409 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 1.7211 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 -2.6431 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 -3.1946 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 1.1172 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 2.2308 -0.5646 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8368 -2.2622 0.5064 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0794 2.9496 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -1.2896 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 20 1 0 0 0 0
2 44 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 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 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 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
M ISO 5 25 2 32 2 33 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-1,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1/i5D2,8D,9D,17D
4.3 InChlKey
DILDHNKDVHLEQB-MLEVBVPTSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O
4.5 lsomeric SMILES
[2H]C1=C2CC[C@@H]3[C@@H](C2=C(C(=C1O)O)[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
