3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
6.6963 0.7851 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7737 1.9927 -0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9855 2.1249 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 0.0834 -0.5193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9610 -0.1308 0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3538 -1.5767 -0.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3611 -1.0427 0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8950 -0.8782 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 0.6940 0.4597 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4105 0.1345 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4312 -2.6291 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 -2.4412 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 1.0248 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 1.4585 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -1.8077 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8994 -0.3751 -0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3017 1.0777 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -1.2933 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3416 0.5408 0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4701 1.6580 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 0.1051 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 0.0755 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 -1.9003 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 2.0303 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 -1.7413 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 -2.1172 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5337 1.6221 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7173 -1.8996 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -1.1453 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 2.2107 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 0.9779 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -0.6211 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2528 -0.3602 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4037 1.5989 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7999 1.7650 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 -0.0382 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -0.9472 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.0921 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -3.6399 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -2.6087 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 -2.6369 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 -3.2176 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 1.0480 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 1.9764 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 1.5746 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 2.2827 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -1.4025 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 -2.8923 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -0.5367 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 0.8970 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 2.1154 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 0.5650 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 1.7641 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7921 2.6201 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 -0.8867 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 0.6966 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 0.5635 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -2.8095 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 -1.0997 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 -2.0967 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 2.1315 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 2.8826 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1726 -2.5246 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1627 -1.7621 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -3.1313 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 2.0806 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7934 -1.7034 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 -2.9276 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -1.8538 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3518 -1.1914 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 -0.3667 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -2.1034 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 3.2775 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 1.7478 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 0.0821 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 1.3805 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 1.7218 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9506 -1.7093 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6089 -0.2861 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1402 -0.4178 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8127 -0.0136 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3570 -1.4493 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2690 0.0486 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8108 2.9640 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2969 0.7926 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3633 2.4145 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7748 2.2294 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 34 1 0 0 0 0
2 27 1 0 0 0 0
2 84 1 0 0 0 0
3 34 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 26 2 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 30 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 35 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
4.2 InChl
InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26+,27-,30-,31+,32-/m0/s1
4.3 InChlKey
JTMRPEBSVBAWGS-UFEYJMCTSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4C(=CCC5C4(CCC(C5(C)C)O)C)CC3(CCC2C1(C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)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
