3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-3.0421 -2.6790 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 1.2226 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 -0.2319 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -0.6518 0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 -4.2117 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 -1.0857 0.4293 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1542 -1.2996 0.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4237 0.1891 -0.7288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9177 0.1621 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -0.7508 0.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9297 0.0119 0.3134 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2096 -2.3351 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -2.1938 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.3018 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7950 -0.7026 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0210 1.6254 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 1.1575 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -0.4259 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -1.8814 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0686 1.1392 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 -0.8517 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -1.7223 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 0.7427 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5064 -0.2530 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 1.6995 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 -1.6296 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 0.3226 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 1.7397 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 -0.2272 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 -3.8254 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 2.8018 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -4.5612 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 4.2041 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 5.1897 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 5.0676 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5291 6.5459 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -0.3526 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 0.3162 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 -2.6039 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -3.2061 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 -2.6431 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 -2.8051 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7536 -2.2074 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -3.3409 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 -1.0565 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 2.3125 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 2.0222 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 2.1287 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 1.0660 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -1.9645 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 1.9768 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 -1.7121 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 0.0365 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -0.7072 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 -1.1702 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -1.5602 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0634 -2.7884 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 0.7682 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -1.2415 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 0.4470 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5337 -0.2957 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 1.4870 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 2.7309 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -1.4238 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6689 -1.5002 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 -2.6822 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6433 2.1117 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 1.9371 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 1.9201 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 2.6953 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 2.6093 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -3.9359 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 -5.4747 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 -4.8366 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2606 -0.6064 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 4.4289 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 4.0818 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 5.7928 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 5.2773 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 6.7901 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 7.3132 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 6.5996 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 23 1 0 0 0 0
2 67 1 0 0 0 0
3 29 1 0 0 0 0
3 75 1 0 0 0 0
4 29 2 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 20 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 27 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 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
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 34 2 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 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
(2Z)-2-[(3R,4S,5S,8R,10S,13R,14S,16S)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C31H46O5/c1-18(2)9-8-10-21(28(34)35)27-23-11-12-26-29(5)15-14-24(33)19(3)22(29)13-16-30(26,6)31(23,7)17-25(27)36-20(4)32/h9,12,19,22-25,33H,8,10-11,13-17H2,1-7H3,(H,34,35)/b27-21-/t19-,22-,23-,24+,25-,29-,30-,31-/m0/s1
4.3 InChlKey
XLGDRQJDRPAHDF-KRMCRKKPSA-N
4.4 Canonical SMILES
CC1C2CCC3(C(=CCC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C2(CCC1O)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@]3(C(=CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)[C@]2(CC[C@H]1O)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
