3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 91 0 1 0 0 0 0 0999 V2000
-0.8091 1.7798 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -1.3504 -1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 -2.7178 -1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4859 0.4650 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 2.6939 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -0.1091 -0.6266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5199 -0.5292 0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0782 -1.1520 0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7441 0.0206 -0.4574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5400 0.6332 -1.6580 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0270 0.6290 -1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7285 0.5013 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2717 -0.2652 -0.7595 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4555 -0.7048 0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3721 -1.5490 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -0.7487 0.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7108 -1.7277 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 -1.1712 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 -1.9939 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9813 1.7940 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 0.6894 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 -2.3394 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -1.7237 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 -0.4351 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 1.0772 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 -0.8334 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 2.1093 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -1.2652 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 0.8718 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0655 0.5332 0.1328 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4820 1.0162 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 -1.0544 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -2.0032 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0648 2.5528 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 3.2769 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 1.6251 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6295 1.4047 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 0.8182 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 0.6821 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 0.6819 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 0.6838 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -1.6457 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 -2.5544 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 0.0497 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 -1.0574 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2463 -2.6635 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0122 -0.3977 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -2.0506 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -2.2921 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -2.8570 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4522 2.6237 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 1.7333 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 1.6427 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 0.7874 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 0.6055 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -2.0127 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -2.9444 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 -3.0465 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -1.2682 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 -0.3904 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 1.4068 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 1.8656 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -1.0759 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 -1.2059 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 -2.3021 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3604 1.0556 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0581 0.7289 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 1.2718 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 2.0178 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 0.3915 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7456 -2.0540 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 -0.3204 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 -0.9585 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -1.8559 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5882 -2.9534 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1377 -2.1285 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1153 2.8533 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 1.7603 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 3.4116 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 4.1743 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 3.5325 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 3.0240 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8443 1.1068 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1623 2.3361 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9721 0.6403 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 30 1 0 0 0 0
4 36 1 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 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 31 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 29 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 37 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl] acetate
4.2 InChl
InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3/t19-,20+,21-,22-,23+,24-,28-,29+,30-,31-,32+/m0/s1
4.3 InChlKey
RJEUVXAJCYTMIC-LRFNUQPTSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C4C(O4)C56C3(CCC7(C5CC(CC7)(C)C)C(=O)O6)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)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
