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
3.4011 -3.0005 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 -4.0490 -1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7856 4.0284 1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 3.8302 -0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5478 -0.4983 0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 0.1582 -0.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4576 0.1181 -0.4574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2555 -0.8919 0.5582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6126 -0.3623 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -0.4255 1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9138 0.2242 -0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2925 1.5370 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -0.8165 0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1877 -1.3031 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 1.5603 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -1.8101 1.2198 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1849 1.4097 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3580 0.3324 0.3735 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1276 -1.5647 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -0.9812 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 0.4930 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 -1.7766 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -0.6566 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 0.5677 -0.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6325 2.1073 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 -3.0856 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 0.6086 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 -1.5713 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2110 1.8503 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 3.4004 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 0.8084 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3295 0.8105 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3569 -0.0416 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4300 -1.2083 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5400 0.1982 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -1.7942 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 0.2373 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 -1.4232 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 2.1304 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 2.0930 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 -0.2949 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 -2.0913 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 -0.4542 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 1.8636 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 2.3687 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 -2.0959 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 1.1770 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 2.1061 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 1.1656 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -1.9135 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -2.4407 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 -0.7789 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -1.7194 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 1.3185 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 0.9315 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 -0.0794 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 -0.8924 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4495 -1.6132 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -0.1644 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 -0.2645 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 1.5265 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 2.3302 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -0.3244 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 1.4146 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8252 -2.3590 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 -0.6033 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 1.7350 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 2.1410 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9846 2.6939 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 0.0537 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9765 1.7822 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2626 4.8603 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4147 1.6171 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1891 -1.0290 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4866 -1.4212 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7047 -2.1162 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4665 1.0523 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 30 1 0 0 0 0
3 72 1 0 0 0 0
4 30 2 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 31 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 2 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
4.2 InChl
InChI=1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33)/b18-7+/t19-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1
4.3 InChlKey
YLQIANWVVVMWMO-VDPDGNGOSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CC5C(C3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)O)C(=C)C(=O)O5)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
