3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98101 0 1 0 0 0 0 0999 V2000
0.0062 0.5444 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 -2.5910 -1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 1.9125 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 0.3223 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6227 -1.3476 -1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -2.9072 2.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 3.1468 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 2.8774 -2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 1.3978 2.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 -2.7183 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6952 1.8723 2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 -1.1313 -0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0461 -0.8698 0.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1243 -0.7148 -0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2761 -0.5696 -0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7420 -1.1308 -0.5576 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0264 -0.2521 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 -1.2295 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 -1.5310 1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -1.2603 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 -0.5652 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 -1.2980 0.8282 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2215 -1.1658 -1.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6220 -2.6215 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -0.1792 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 -1.9842 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.0389 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 -2.5141 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -2.1462 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 1.1489 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6135 0.9350 0.6216 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6323 -0.8172 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9921 -0.5497 -2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9006 0.6891 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 0.9643 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 2.4602 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 2.7392 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8428 0.6458 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 -2.2934 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9695 3.0421 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8897 2.7009 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 3.4740 -3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1206 -0.0660 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4242 -2.7542 -1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 2.7472 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 3.5486 2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 0.3819 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3498 0.4849 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 0.8127 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 -0.4006 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -1.1115 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 -2.6126 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -2.1918 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -0.5248 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 -1.5301 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 0.1737 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 -1.8495 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 -3.2933 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -2.9962 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -2.7675 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 0.0144 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 -0.6802 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -2.4333 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8383 0.5693 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -0.1705 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -3.2108 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 -2.9805 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 -2.4268 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 1.7151 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 0.6747 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 1.9207 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 -1.2749 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 -0.5921 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 0.5026 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 -1.1237 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -2.8687 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 1.1029 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 1.1951 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4739 0.4352 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0612 0.5031 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0878 2.9850 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8015 2.5316 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2175 4.1075 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8683 2.1257 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8202 2.4159 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9662 3.7587 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8580 4.0834 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 4.1339 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8579 2.7608 -3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9606 -1.1467 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8809 0.1951 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4755 0.2432 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0378 -1.9119 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0798 -3.5147 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 -3.1958 -2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1488 3.3767 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 3.2319 3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2432 4.6095 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 70 1 0 0 0 0
2 23 1 0 0 0 0
2 76 1 0 0 0 0
3 30 1 0 0 0 0
3 37 1 0 0 0 0
4 31 1 0 0 0 0
4 38 1 0 0 0 0
5 32 1 0 0 0 0
5 39 1 0 0 0 0
6 29 2 0 0 0 0
7 36 1 0 0 0 0
7 45 1 0 0 0 0
8 37 2 0 0 0 0
9 38 2 0 0 0 0
10 39 2 0 0 0 0
11 45 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 26 2 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 57 1 0 0 0 0
23 32 1 0 0 0 0
23 33 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 30 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
31 71 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 40 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
38 43 1 0 0 0 0
39 44 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
45 46 1 0 0 0 0
46 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,5R,9R,10R,13R,14S,17S)-2-acetyloxy-17-[(2R,3R)-3,6-diacetyloxy-2-hydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C35H52O11/c1-19(36)43-27-17-25-26(40)16-24-23(32(25,7)18-28(27)44-20(2)37)10-14-33(8)29(11-15-35(24,33)42)34(9,41)30(45-21(3)38)12-13-31(5,6)46-22(4)39/h16,23,25,27-30,41-42H,10-15,17-18H2,1-9H3/t23-,25-,27+,28-,29-,30+,32+,33+,34+,35+/m0/s1
4.3 InChlKey
XFZQCCONUDJVNN-RGTQMJDFSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C)CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)OC(=O)C)OC(=O)C)O)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
