3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-8.0514 -0.4133 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8187 0.0810 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6959 2.0547 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 -0.5569 -0.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1963 0.7481 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9684 -0.2722 -0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9144 -0.6460 -0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6889 1.8239 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 0.7155 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 0.7512 0.1839 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1141 1.2258 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 -0.5954 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -1.7607 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1013 0.8469 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -1.1563 -0.9635 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5731 -1.7336 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 -0.7734 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 1.8784 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 0.9555 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -1.7022 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 1.8174 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 -0.3344 1.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0962 -1.6903 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 -1.0304 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 -0.5183 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4865 2.1692 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8161 0.8945 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 -2.5165 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -0.1998 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3353 0.4465 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5110 -0.0204 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7134 -1.3258 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7013 0.8372 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.3661 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 2.7860 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3745 2.0181 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 0.9222 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 1.3924 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7352 1.7558 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 -1.8176 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 -2.6978 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -1.3330 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -1.6238 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 -2.7380 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 -1.7656 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -0.7164 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -0.0358 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 2.8530 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 1.8518 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 1.0114 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 0.1661 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 1.9021 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 -2.6634 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 2.7581 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3276 -0.1703 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 -2.4671 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5023 -1.9605 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1629 -1.2125 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -1.9620 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 -0.2690 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 -1.2168 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 0.3779 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5611 2.2056 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2550 3.0504 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 2.2677 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8785 1.1395 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7867 -0.0565 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3960 1.6633 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -2.4280 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -3.0717 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -3.1434 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3152 -1.1225 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0430 -1.1117 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 0.4935 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 1.4048 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 -1.7203 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4320 -1.2047 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1053 -2.0781 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6152 0.6271 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 72 1 0 0 0 0
2 33 1 0 0 0 0
2 79 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 21 2 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 20 2 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 25 1 0 0 0 0
15 28 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 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
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 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 29 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
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24-25,31H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
HUTCYUJPLOTDMX-SPPZYOJVSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)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
