3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-5.2061 -1.0265 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.8371 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 -0.5206 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 0.6731 -0.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8773 -0.5444 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6960 0.7155 0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0129 -0.5603 -0.5423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2769 -1.8040 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 1.8482 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.8531 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 1.9539 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 -0.2077 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4876 1.2889 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -0.6098 1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -0.5492 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 1.9939 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 0.6692 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 -1.7330 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 0.6676 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 -1.7192 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -0.5199 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 0.5741 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 0.7263 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 -0.5163 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -1.8410 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 -2.7029 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 2.7312 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 2.1427 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -2.0580 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -2.7154 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 2.8736 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 1.9372 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 1.6855 0.4306 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7833 1.4795 -1.3016 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8368 -0.6981 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 -1.4806 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 0.2669 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 2.3179 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 2.7528 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 -2.6910 -0.5413 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1802 -2.6559 -0.1883 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6179 2.5317 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 -1.4338 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 42 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 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 13 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 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 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 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
M ISO 4 33 2 34 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1/i4D,6D,7D2
4.3 InChlKey
XQZVQQZZOVBNLU-RFZGAVBWSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C2=C1[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC(C4=O)([2H])[2H])C)O)O)[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
