3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
3.0642 -0.9529 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9764 1.0554 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -0.9563 1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8220 1.3994 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 -2.2453 -1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6938 -0.3748 -1.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 3.5876 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 -1.1257 0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2822 0.1832 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6381 -1.4307 0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6403 -0.2961 0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7647 0.5387 0.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6508 -0.6984 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2739 1.3475 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -0.9605 0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1678 0.9602 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -2.2993 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -2.6805 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -1.9733 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -2.4308 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 1.7446 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1475 -0.4429 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 0.0173 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 0.9104 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 2.0069 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6199 0.7654 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2211 -0.3268 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 1.1179 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 -1.6385 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9157 0.4123 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1192 -1.5437 -3.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2891 0.8125 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1520 2.6832 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6412 2.8341 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 -0.9833 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 -0.0285 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -1.5545 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -0.8881 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 1.7169 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 2.1922 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 0.7979 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 1.8156 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -3.1814 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -2.5761 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 -3.5861 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -2.8131 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 -2.8183 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 -1.8760 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 -2.6397 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -3.1823 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 1.5655 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 2.6608 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7234 -1.3259 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3812 -0.3062 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 0.8689 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 0.2775 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -0.8258 2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 0.1352 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 1.8358 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 1.0784 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 2.8115 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9926 2.3897 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 0.5421 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 1.3134 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 1.7592 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -1.9840 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -0.4978 -3.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 -2.0976 -3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4349 0.5296 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4219 1.8894 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0347 0.2931 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0840 2.6253 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 2.1574 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8883 3.8614 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 29 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 27 2 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 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
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C27H40O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h19-23H,6-15H2,1-5H3/t19-,20-,21+,22-,23-,25-,26-,27-/m0/s1
4.3 InChlKey
SBURZDFPMKNMGZ-ZOLRUJEBSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)OC(=O)C
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
