3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
0.7758 2.5438 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 -0.4034 2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 3.2501 -1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 1.0154 1.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8455 -0.7097 0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -1.0844 -0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2286 0.2554 -0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8435 -0.9009 -0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6838 1.2753 -0.9216 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0701 0.5882 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 0.3148 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 -0.9051 -0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2960 -2.2634 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -0.9660 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4958 0.5078 0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7384 -1.8437 -1.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0306 -1.2662 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 0.4052 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 -2.1184 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.6608 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 1.6249 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 1.4626 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 -2.0097 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -1.1287 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 -1.4941 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3965 -1.5518 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3912 -0.4315 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -3.2972 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 2.0239 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 0.5331 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 -1.5732 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 3.4449 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.1977 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 4.7318 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 -0.1932 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 0.7240 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0613 -0.0234 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -1.0364 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 1.4392 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 0.6941 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 1.0346 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -3.2154 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -2.3588 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 0.6247 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -1.7231 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 -0.5473 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -2.2632 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 -1.1487 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 0.4157 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 -0.3859 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 1.3537 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 -3.0592 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2909 1.6503 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 2.6013 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 2.3733 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -2.9269 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 -2.3173 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3381 -1.0200 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -0.4416 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 -2.1439 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 -0.4932 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -2.1817 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 -2.3848 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -1.2127 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -3.4394 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -3.9472 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 -3.6778 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 2.1810 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3047 2.0912 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 2.8558 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0617 -0.5030 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6190 1.1434 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9684 0.8639 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 -2.5998 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 -0.9477 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 -1.8240 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 5.4445 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 5.1554 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 4.5547 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 1.7606 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7022 0.5140 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 0.6555 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4110 1.1459 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 32 1 0 0 0 0
2 27 2 0 0 0 0
3 32 2 0 0 0 0
4 37 1 0 0 0 0
4 83 1 0 0 0 0
5 37 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 22 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
16 25 1 0 0 0 0
16 28 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 27 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 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 31 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,27+,30-,31-,32-/m1/s1
4.3 InChlKey
JVABUELIHJXLKP-JBOPJBCTSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C
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
