3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-0.5532 1.5112 1.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -0.3207 1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -2.6756 -1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9229 0.4027 -0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 -0.9335 1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 0.2966 0.8720 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6063 -0.2290 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7330 0.6191 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2943 0.6569 -0.6881 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2003 1.0561 0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8003 0.1618 1.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0400 1.5956 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 1.0207 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -0.2907 -1.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4709 -0.6875 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5675 -1.6247 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -0.1441 2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 -1.7085 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 0.9545 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 1.9599 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 -1.1156 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 2.5328 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 -0.4569 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 -1.5692 -0.6608 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7474 -0.2315 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 0.6431 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 -0.9115 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5687 -0.5120 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -0.3105 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 0.7424 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 2.5639 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 1.7904 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 0.1372 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 1.7413 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -0.0707 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -0.8667 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -1.6574 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 -1.7804 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -2.4335 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -0.8579 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 0.7696 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -2.4754 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.0471 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 1.6366 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 1.2984 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 1.7833 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 2.6482 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 2.4995 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 -1.9479 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -0.9248 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 3.2226 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 2.7092 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 2.8280 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -0.5305 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -0.6155 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 1.3067 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 -1.9459 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -1.0933 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 0.3683 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 1.7056 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 -1.6254 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 -2.9572 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 56 1 0 0 0 0
2 7 1 0 0 0 0
2 58 1 0 0 0 0
3 24 1 0 0 0 0
3 62 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 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 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8S,9R,10S,13R,14R,17R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C23H34O5/c1-20-7-4-16(24)12-15(20)3-9-22(26)18(20)6-8-21(2)17(5-10-23(21,22)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1
4.3 InChlKey
DLJAGQZQTFSTKM-BGKNSHFJSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3(C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@]3([C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)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
