3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-3.7279 1.3521 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 -3.1726 -0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8718 -0.2391 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4116 2.0069 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 0.5391 -1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4867 1.6459 1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7258 -2.2767 0.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0588 0.2903 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7795 2.1101 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 0.4828 -0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7431 -0.8559 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5544 0.3106 0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6992 -0.7884 -0.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7301 -0.9706 0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8384 -1.9149 -0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9093 -0.4547 -1.1872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4907 -2.1046 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 1.0872 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 0.5574 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 1.6412 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 0.4014 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -1.4154 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 1.4889 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -1.9057 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -1.6110 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1336 0.1455 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 -1.8006 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 0.6546 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -0.3723 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2271 -0.7256 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2701 1.4482 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3372 -0.2427 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 -0.5808 -0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4678 1.2014 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 -1.1748 -0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8638 -0.1269 0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8996 1.5894 -0.8283 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1749 1.0714 -0.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2079 2.7089 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 0.0102 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -0.4489 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.6332 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 -1.3212 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 -2.8548 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 -2.5460 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 0.7912 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 2.1825 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 1.3672 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 0.0319 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 2.4032 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 2.0173 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8849 -2.3028 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.6970 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -0.6948 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 1.2550 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 2.4539 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 -1.6579 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2743 -2.9515 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 1.0777 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -2.6558 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -1.6046 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 -1.0847 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 -2.1335 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 -2.4894 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 1.6587 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -3.5974 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 -0.1522 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1410 -1.7873 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5722 2.2450 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1645 -0.8919 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 -1.3522 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7896 -1.5549 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7779 -0.5530 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2008 1.9936 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 0.7539 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1199 -1.9412 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 3.0393 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6629 3.5723 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8826 2.3587 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5450 0.9932 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5789 1.7427 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 59 1 0 0 0 0
2 15 1 0 0 0 0
2 66 1 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 34 1 0 0 0 0
5 33 1 0 0 0 0
5 37 1 0 0 0 0
6 34 2 0 0 0 0
7 35 1 0 0 0 0
7 76 1 0 0 0 0
8 36 1 0 0 0 0
8 80 1 0 0 0 0
9 38 1 0 0 0 0
9 81 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
4.2 InChl
InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15?,18-,19+,20?,21?,22+,24+,25?,26?,27+,28-,29-,30-/m0/s1
4.3 InChlKey
ZBAPFMPUNXTWQQ-ZSBSFZBSSA-N
4.4 Canonical SMILES
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)O)O)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
