3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-5.1542 1.1049 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.0443 1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 0.4380 0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5991 -0.7889 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9886 -0.7264 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7006 0.4225 -0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7547 0.5618 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3443 -0.9425 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5219 1.7780 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 1.7566 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 -2.1123 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 -1.8354 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 0.2745 0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5474 -2.1430 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 1.5545 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 -1.2157 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -1.0437 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6928 0.6290 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.7602 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.4697 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 0.1025 0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3277 0.3251 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 -0.7401 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -0.7419 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -1.0074 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 2.0470 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 2.5874 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 1.7096 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 2.6997 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -2.9511 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1147 -2.2763 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 -2.7380 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 -2.1179 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 0.4102 1.8089 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0184 -3.0760 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 -2.1678 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 1.5224 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1879 2.5382 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -1.6995 1.3316 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0828 -1.3513 -0.3661 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9439 -1.0576 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -1.9959 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 -0.0898 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 0.5323 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 1.6303 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.6942 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -0.0473 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 0.8156 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 1.6994 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 2.2482 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 0.0502 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 0.7865 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 0.6691 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 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
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
M ISO 3 34 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,8R,9S,10S,13S,14S,17S)-16,16,17-trideuterio-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1/i6D2,17D
4.3 InChlKey
CBMYJHIOYJEBSB-IAUVTJTKSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
4.5 lsomeric SMILES
[2H][C@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O
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
