3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-4.3721 1.6980 -1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 -0.3464 1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9935 0.8574 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 -2.3703 1.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 0.8850 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3442 1.7188 1.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 0.8229 -0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8235 0.8739 -0.1662 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6165 -0.4623 0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4074 0.7692 0.1319 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1706 -0.5203 -0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3467 -0.4553 -0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0018 2.1287 0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5478 2.0719 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -0.1479 0.0947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8310 -1.7429 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.7052 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 1.9440 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 1.3744 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3205 0.9743 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4330 -1.2321 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -0.5281 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 -1.3897 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 -0.9500 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9044 -0.0410 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2399 -1.1034 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -0.5015 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7107 -2.4451 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -1.2736 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7585 -0.6639 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 1.4402 0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8382 0.5951 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9226 -1.5696 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1131 1.2945 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 0.8735 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -0.4235 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 0.7104 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 3.0192 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 2.1020 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 2.9743 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9297 -1.9045 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -2.6302 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2343 -1.7312 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 -2.6350 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 2.7842 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 2.3129 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 1.6031 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 1.8981 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5641 1.9667 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8770 -0.7574 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 -1.2065 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -2.2924 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 0.3027 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -0.5054 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -1.4546 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -0.7704 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9282 0.1131 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 -1.7998 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 0.1984 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -0.6536 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -2.6838 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -3.0459 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 -2.8379 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9399 1.0227 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 -1.2958 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 -2.3056 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 2.4020 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9535 -2.3882 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8891 -1.0629 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8183 -2.0032 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 2.1126 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9857 0.6393 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0211 1.7172 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9460 2.6044 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 59 1 0 0 0 0
3 20 1 0 0 0 0
3 64 1 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
6 74 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R)-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
4.2 InChl
InChI=1S/C28H40O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-24,30-32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,24?,25+,26+,27+,28-/m1/s1
4.3 InChlKey
APUZDLZWOPKUBG-RRPNDCTPSA-N
4.4 Canonical SMILES
CC1=C(C(O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)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
