3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
0.8319 2.9083 0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 0.4311 -0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 0.6062 -2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 -2.9758 2.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0370 -0.4910 -0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 -2.7227 -0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8432 1.3817 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6088 1.5080 0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1862 -0.0350 -0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6931 0.9527 -0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6688 -0.1331 -0.9036 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6666 0.3424 0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1176 -0.4777 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 -0.4452 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 0.8757 0.6857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8706 1.8538 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 0.7565 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 1.7442 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3777 0.4102 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -1.5907 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 -0.6653 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 1.8948 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 0.7233 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 -2.5661 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 -2.0830 0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0779 0.0424 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1722 0.6216 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 -1.2587 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -1.6085 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 2.0838 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1053 -0.7282 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 0.1558 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 -1.5023 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -1.1927 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -0.7842 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 1.8927 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 2.8994 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 1.2784 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 1.3666 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 -0.1733 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 2.0298 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 2.4914 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8903 0.9292 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 -0.6600 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -1.9786 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -1.6140 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -0.3491 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 -0.6937 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 2.8311 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 2.1562 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 1.4295 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 0.3572 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 1.7804 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -3.5532 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 -2.7263 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 -2.1192 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6030 3.4014 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 0.7401 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 1.0238 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 1.3867 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 1.1367 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 -1.9676 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 -2.6576 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 57 1 0 0 0 0
2 12 1 0 0 0 0
2 58 1 0 0 0 0
3 23 1 0 0 0 0
3 61 1 0 0 0 0
4 25 1 0 0 0 0
4 63 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 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 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17+,18-,20-,21+,22+,23+/m1/s1
4.3 InChlKey
ZNDMLUUNNNHNKC-PWMNKVPJSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@H](C5)O)CO)O
4.5 lsomeric SMILES
-
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
