3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 88 0 1 0 0 0 0 0999 V2000
-1.9273 2.4127 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2006 0.2147 -0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 2.1739 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -3.1972 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -1.6218 0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -2.0720 -0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 4.1836 2.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 -3.8167 -2.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -0.5439 2.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 2.1324 -0.7688 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7678 0.6000 -1.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2003 1.5878 -2.7353 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2248 2.6458 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 0.3425 -1.8276 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4277 2.7968 -0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7825 2.7371 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5969 -0.2756 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 2.1275 -2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 -1.3229 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 2.7967 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 3.9164 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 -1.8848 -0.7598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3105 0.5819 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 -0.5003 -0.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3638 -1.0346 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 1.9272 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -1.0533 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 -2.0235 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 2.9935 2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 0.7693 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7088 0.1722 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -1.0504 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 2.2131 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -4.0600 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2258 -2.2526 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 0.1545 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -1.5029 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 -5.3858 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 -2.2500 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 0.1570 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 -2.7429 2.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9686 -1.0453 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 0.4221 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 1.3240 -3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 2.6724 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 3.6451 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -0.5446 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 3.8599 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 1.8193 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 0.0036 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 2.4935 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 2.9623 -3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 1.3514 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 3.3781 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 3.6927 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 4.8756 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 3.8481 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 3.9589 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -1.9734 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 -0.0378 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -0.2092 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 -1.6461 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6854 2.2420 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -2.0672 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 -1.5146 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 -3.0446 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 1.5177 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6121 1.1090 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8327 -0.1667 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -0.8123 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4774 0.8808 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 0.1781 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 1.4066 3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 2.8736 4.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 1.8101 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7564 -3.2018 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9879 1.1130 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -5.8073 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 -6.0732 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -5.2642 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7382 -3.1859 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 1.0948 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -2.8709 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 -2.6484 3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 -3.6095 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8421 -1.0432 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 54 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 24 1 0 0 0 0
5 37 1 0 0 0 0
6 27 2 0 0 0 0
7 29 2 0 0 0 0
8 34 2 0 0 0 0
9 37 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 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 22 1 0 0 0 0
19 28 1 0 0 0 0
20 26 2 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 25 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
26 63 1 0 0 0 0
27 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 33 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 76 1 0 0 0 0
36 40 2 0 0 0 0
36 77 1 0 0 0 0
37 41 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 42 2 0 0 0 0
39 81 1 0 0 0 0
40 42 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
42 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
4.2 InChl
InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1
4.3 InChlKey
BRVXVMOWTHQKHC-NHTJSLHDSA-N
4.4 Canonical SMILES
CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)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
