3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 87 0 1 0 0 0 0 0999 V2000
3.6653 -0.0292 -1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.5413 0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 2.1853 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4796 0.4550 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7226 2.3504 -0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 -0.8322 0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5521 -0.5076 0.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0380 0.3159 -0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9924 -1.1606 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 0.0429 0.2681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8102 -1.4335 -0.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0050 0.9596 0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5186 -2.0163 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 -2.3917 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 1.6897 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -1.4204 0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4692 -1.3599 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 0.8316 -0.4442 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9849 1.9013 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 0.0232 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4694 1.1221 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 0.3537 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 -2.4650 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5999 -1.8209 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -1.2977 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 0.1356 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -0.4740 -0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7408 -1.9730 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 0.4152 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9759 2.5558 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6275 0.8370 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.8494 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 1.8135 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9239 1.7610 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 2.7414 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 0.3466 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -2.2022 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 -0.5865 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 1.2446 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -2.9217 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7511 -1.8147 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -2.4566 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -3.4149 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9389 2.4818 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 1.7992 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -1.5364 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -0.9949 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 -2.4105 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.8528 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 2.9446 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 1.7535 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -0.0055 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 -0.0856 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 1.4321 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -2.5641 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -1.2043 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 -1.7526 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -2.8642 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5596 -1.8368 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 -1.7675 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -0.3369 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1902 -2.1914 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 -2.5503 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4903 -0.0356 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0355 2.6617 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 2.8188 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 3.2989 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 0.9373 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -0.1798 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0430 1.5337 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 2.5453 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 -3.8167 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8643 -4.5457 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 -4.2646 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0767 1.2724 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 2.7748 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5314 1.2508 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 2.3546 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 2.8868 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 3.7402 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 3.2440 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 71 1 0 0 0 0
4 26 2 0 0 0 0
5 33 1 0 0 0 0
5 81 1 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 13 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 15 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 18 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 23 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 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 26 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 28 1 0 0 0 0
23 32 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 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 1 0 0 0 0
33 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3S,4R,7R,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
4.2 InChl
InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-19,21-23,32-33H,8-15H2,1-7H3/t16-,17-,18+,19+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
4.3 InChlKey
JFTOWADKDXNJHZ-OTEZEVKPSA-N
4.4 Canonical SMILES
CC1CC2C(OC3(C1C4(CCC56CC57CCC(=O)C(C7CCC6C4(C3O)C)(C)C)C)O2)C(C)(C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CCC(=O)C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)C)O2)C(C)(C)O
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
