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
3.3695 -0.0831 2.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -1.9990 -1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 0.0402 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7240 -0.7029 1.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 -0.1851 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2958 0.9557 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0728 0.8757 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7590 -0.4763 -0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5108 0.2436 0.6666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5989 -1.5136 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -1.6992 -0.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1438 2.2123 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 -0.5909 -0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5600 1.7800 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 2.0802 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 1.9912 -0.6215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6001 -0.1976 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 0.6708 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 -0.4311 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 -0.6913 -2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 -1.8602 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1383 3.2673 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 0.6098 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 -1.9117 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 -1.7121 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6955 -0.6725 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 0.8806 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 0.9225 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 -0.4419 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -1.5681 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -2.3531 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -2.5892 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 3.0449 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 2.5443 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 2.1193 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 2.2737 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 3.0026 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 2.1594 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.9885 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 -1.1309 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 -0.0822 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 0.6201 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 -1.6835 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3108 -0.5186 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 0.0414 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 -2.8102 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 0.3794 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -1.1841 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 4.1507 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1464 3.2547 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 3.3972 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 1.4955 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -2.8561 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 -1.4963 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2696 -2.3779 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9136 -2.2299 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 19 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 22 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
17 42 1 0 0 0 0
18 23 2 0 0 0 0
19 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1
4.3 InChlKey
UWMKPWKZGHRUQC-RSWUNGFYSA-N
4.4 Canonical SMILES
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)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
