3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-6.1651 0.4614 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3119 1.5235 -0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 1.8148 -1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 2.2439 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 -1.3140 0.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8417 0.3418 0.7329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2924 -0.9044 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1675 -0.0574 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1867 0.7833 0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2535 -0.3647 -0.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6566 -0.4704 0.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8089 1.5003 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 1.0974 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -1.7772 -0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3107 -2.0632 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -2.4331 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6068 -1.6677 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3248 0.1654 -1.1954 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1207 -2.4402 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 2.0709 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0470 1.1547 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1463 -0.5617 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -1.9292 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 0.7264 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 0.0698 2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 0.5211 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 2.4019 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 -1.4397 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 0.3953 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5676 -0.8303 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 -2.8658 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2726 -0.8974 -1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 0.2266 1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 1.5924 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3884 2.9256 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -0.6071 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 1.0616 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -0.6870 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 1.9595 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0839 2.3003 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 1.9977 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 0.8443 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 -2.9482 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 -2.3828 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -2.3742 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -3.4185 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 -2.5054 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.5622 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 0.6787 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -3.4821 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -1.9810 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 2.9273 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 1.9753 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -0.4799 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6602 -1.5291 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -2.6435 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 -2.4862 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 -1.1897 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 1.5119 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 1.1799 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -0.8837 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 0.8483 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 0.0768 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 -0.0023 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 1.5666 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 0.5220 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6989 3.1297 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 2.9016 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 -2.3440 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 -0.7471 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3885 -0.5910 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 -1.6024 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -3.4624 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 -2.4454 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -3.5858 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8079 -1.4522 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 -1.6165 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0220 -0.4304 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5762 2.3676 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 -0.5978 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 1.1267 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 0.0189 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 3.8540 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4694 2.7708 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 2.9933 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 79 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 34 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 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 25 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
10 17 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 24 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 28 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 32 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
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 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 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,24R)-21-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylate
4.2 InChl
InChI=1S/C31H50O4/c1-20-30-10-8-21-27(4,22(30)9-11-31(20,33)35-19-30)15-17-29(6)23-18-26(3,24(32)34-7)13-12-25(23,2)14-16-28(21,29)5/h20-23,33H,8-19H2,1-7H3/t20-,21+,22+,23-,25-,26-,27-,28-,29+,30+,31+/m1/s1
4.3 InChlKey
UZFRCCHTCLKPLT-ZCLXEWIESA-N
4.4 Canonical SMILES
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)OC)C)C)C)C
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
