3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-4.9441 -1.0694 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 0.1496 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 0.7753 0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1972 -0.4487 -0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0218 0.7137 -0.2841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7776 -0.5708 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6677 -0.4669 0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5680 -1.7904 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -1.7559 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 2.0810 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 1.8316 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 0.9106 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 2.1114 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -0.2402 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 1.2615 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -1.5514 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 -0.7623 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 -0.7957 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 -1.4287 -0.1692 C 1 0 0 0 0 0 0 0 0 0 0 0
3.5522 1.0952 -0.2640 C 1 0 0 0 0 0 0 0 0 0 0 0
4.4447 -0.0495 -0.5574 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.7373 0.7299 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2905 -0.3155 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 0.7045 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -2.0768 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 -2.5937 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 -1.6981 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5211 -2.6993 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 2.9394 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 2.2001 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 2.7682 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 2.0392 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4110 2.1382 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 3.0474 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 1.5313 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 1.5778 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 -1.4793 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -2.5573 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 0.0482 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -1.6869 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -0.8305 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 -0.1493 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 -1.8316 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 -0.6701 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 -2.1578 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 -1.6257 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 2.0862 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 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
12 20 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
M ISO 3 19 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
4.2 InChl
InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1/i7+1,11+1,13+1
4.3 InChlKey
AEMFNILZOJDQLW-FZIFMXJCSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=[13CH][13C](=O)[13CH2]C[C@]34C
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
