3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
2.6342 -2.2094 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -3.7539 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3340 1.9869 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 0.2499 2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4243 -0.9222 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5332 3.2733 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 2.6225 -0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6061 -1.2409 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3435 -1.9870 0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2539 -1.3359 -1.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1083 0.9194 0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1125 0.1213 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8504 0.0530 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8362 -0.9739 0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3812 -0.4303 -1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 0.7893 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 -1.9036 0.7211 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8685 1.3415 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3180 -2.9993 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 0.5562 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -2.7923 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 -0.0521 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 -3.0182 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1264 1.2526 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5483 2.1862 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1763 2.0778 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -0.0845 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 -0.2791 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 1.9328 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -1.2748 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 -0.7541 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.1334 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 -0.5035 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5280 0.7133 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0753 1.9636 -0.8749 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5829 2.9747 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 2.6342 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 -1.7324 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 -0.7560 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -1.0168 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 0.3755 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -2.3714 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 0.4499 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 1.9906 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0601 1.4783 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -2.1491 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 -3.5070 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -3.3907 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -2.8643 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 -3.9918 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 0.3590 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 1.9391 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 2.7451 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 2.9005 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 3.0535 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6662 2.3096 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 -0.6694 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 0.5057 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 0.6493 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 -1.1802 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1771 -0.5775 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4980 0.1019 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 1.6797 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 2.8723 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4788 2.1517 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6951 2.2022 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 -0.8152 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6900 0.2920 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 -1.3311 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 -1.4230 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 0.9090 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 0.4249 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9009 1.6742 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 3.2874 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3946 2.5499 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9646 3.8749 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8409 3.7071 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 66 1 0 0 0 0
4 22 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 77 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 27 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 42 1 0 0 0 0
18 26 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S)-6-[(1R,3R,5R,7S,10S,14R,15R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
4.2 InChl
InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,21,24,32H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16-,18+,19-,21-,24+,27-,28-,29+,30-/m0/s1
4.3 InChlKey
FQEMSQQCAVCVGA-VIFFFLDKSA-N
4.4 Canonical SMILES
C[C@@H](CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)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
