3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
0.0109 1.9179 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 1.1104 -1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1472 -0.3698 -0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 0.3435 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0651 1.7610 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 -0.1212 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9496 -1.2791 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4185 -1.0931 -0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0663 0.2230 0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5342 0.4570 -0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3139 1.1631 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 -0.6484 0.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1050 1.4491 0.0767 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7754 -2.5217 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 -2.1609 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 -2.2970 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 0.0611 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 -0.8234 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -2.1075 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 1.6276 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 0.8003 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 0.0297 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6798 1.7081 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -0.8511 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 0.3983 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8304 1.2231 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 -1.3160 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 -1.0276 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 0.0555 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.0652 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 2.0310 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 -0.5369 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 2.2794 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 -3.4130 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -2.7330 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 -2.4567 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 -2.7195 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -3.2083 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -2.4589 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7644 -0.8295 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 0.2452 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 -2.0968 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3337 -2.9776 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 1.5100 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 2.5877 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 0.7121 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 0.1306 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 1.8313 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 2.4919 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9892 1.9505 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 1.1838 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 -1.7789 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 1.9474 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 2.0026 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 0.9189 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7496 1.0911 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 51 1 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
4.3 InChlKey
HFSXHZZDNDGLQN-ZVIOFETBSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)CO)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)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
