3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-6.5553 -0.5031 1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0965 -2.2633 -1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2777 -1.9733 0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -3.7515 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7924 0.1137 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 1.3105 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8105 0.7791 0.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5471 0.7377 1.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4163 -0.6606 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -0.7181 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 2.8476 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 0.8437 0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9144 1.1175 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 0.7690 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 3.3007 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 2.6172 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 0.2466 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 2.2877 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 0.2082 0.3479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8881 0.2523 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 -0.5528 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0162 -1.0507 -1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1884 0.6620 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3841 -1.2553 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 -0.2042 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9606 -0.0418 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -1.6939 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 0.2187 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 -2.3372 0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6615 -0.4393 -0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4912 -1.9587 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6404 1.0916 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 1.3534 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 1.2090 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 -1.4132 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -0.8928 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 -1.1385 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -1.3620 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 3.2496 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 3.3335 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 0.2397 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 0.9159 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 -0.3040 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 1.2721 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0399 4.3872 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 3.1065 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 3.0224 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 2.9549 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 0.8153 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -0.7741 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 2.9979 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 2.4207 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 2.5712 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 1.2172 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -0.7960 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2750 0.0655 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -1.4098 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 1.7128 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9763 0.9138 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6765 0.1463 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9875 -0.4258 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0269 -2.5458 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 -2.0243 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -2.1394 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1102 -2.0259 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -0.2281 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5772 -2.4154 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2958 -2.3902 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6301 1.3722 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 1.5444 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7252 -4.1438 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9406 1.0702 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 62 1 0 0 0 0
3 24 2 0 0 0 0
4 29 1 0 0 0 0
4 71 1 0 0 0 0
5 30 1 0 0 0 0
5 72 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 3 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 3 0 0 0
23 58 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
4.2 InChl
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1
4.3 InChlKey
WMYIVSWWSRCZFA-CYLANSHFSA-N
4.4 Canonical SMILES
C[C@H](C[C@H]1C[C@@](C(=O)O1)(C)O)[C@H]2CC[C@@H]3[C@@]2(CCCC3=CC=C4C[C@H](C[C@@H](C4=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
