3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
-1.9571 -0.7620 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0240 -1.6479 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1325 0.4339 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4235 -0.1793 1.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3123 -3.5916 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 0.4582 0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1896 0.3758 0.9708 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0465 1.2055 -0.3513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4899 1.6807 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2517 0.3840 -0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4890 1.7307 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -0.8821 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4351 -0.6497 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5981 -1.0303 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0668 -1.0428 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 2.3034 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 1.5480 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 2.2797 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 2.6802 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 1.8671 0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5154 0.7338 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -0.1815 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 -1.8702 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 2.2108 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8162 -1.2163 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0782 -1.8655 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1634 -1.7423 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 0.7428 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 3.2248 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2030 -0.6423 0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2665 1.0940 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8624 -0.1500 -1.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2884 -0.0251 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7707 -1.3375 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6459 0.3756 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0617 -1.2621 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8090 -2.4625 -0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6718 -0.7587 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1251 -2.0290 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 0.9422 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 0.5642 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 0.5436 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 1.8738 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 2.6649 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 -0.9430 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -1.4594 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -1.6895 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.0181 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 -0.3039 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0954 1.8341 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 3.3484 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 2.2955 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 0.5784 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 2.6958 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 3.7030 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 2.7617 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 -0.0848 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 1.6040 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 0.9885 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 -0.1622 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 0.8291 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -2.7795 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 -1.9837 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 2.9901 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 1.3345 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 -2.0623 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 -1.8840 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -2.8796 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -1.6012 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 -1.0781 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5669 -2.7208 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 0.5411 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 -0.1610 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 3.2126 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 4.0352 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1697 0.1920 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 1.2882 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6315 2.0214 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2501 0.6413 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7139 -1.7868 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8962 -1.7125 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4493 -1.1796 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5088 0.6878 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0637 1.2333 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6672 -2.0783 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1143 -1.6695 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6095 -0.8812 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9895 -2.7738 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5831 -0.4451 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9554 -0.9659 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4932 0.7772 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7752 0.6513 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8610 -2.8380 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9802 -1.8716 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 -3.8620 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 30 1 0 0 0 0
2 80 1 0 0 0 0
3 32 1 0 0 0 0
3 91 1 0 0 0 0
4 33 1 0 0 0 0
4 92 1 0 0 0 0
5 37 1 0 0 0 0
5 95 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 29 2 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 27 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 36 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 37 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 38 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 39 1 0 0 0 0
37 88 1 0 0 0 0
38 39 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 93 1 0 0 0 0
39 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R)-1-[2-[(1R,1'S,4R,6S,7S,10S,12R)-12-[(1R,3S)-3-[(1R,2S)-1,2-dihydroxypropyl]cyclopentyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexane-1,3-diol
4.2 InChl
InChI=1S/C34H56O5/c1-21-17-33(14-9-23(18-33)10-15-34(38)12-5-6-26(36)19-34)30-32(4,39-30)13-11-28-27(21)20-31(28,3)25-8-7-24(16-25)29(37)22(2)35/h22-30,35-38H,1,5-20H2,2-4H3/t22-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34-/m0/s1
4.3 InChlKey
CCIWBDMEYGOBDV-OWRPTQATSA-N
4.4 Canonical SMILES
C[C@@H]([C@@H]([C@H]1CC[C@H](C1)[C@]2(C[C@H]3[C@H]2CC[C@@]4([C@@H](O4)[C@]5(CC[C@H](C5)CC[C@]6(CCC[C@H](C6)O)O)CC3=C)C)C)O)O
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
