3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
5.8879 2.2656 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4614 -1.6850 0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0740 1.1374 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 0.7459 0.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2075 -0.5599 -0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0200 0.3207 0.6749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7628 -0.4229 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4485 0.2419 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3139 1.4370 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -0.5552 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -0.5149 -0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8349 0.9383 -0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9184 1.5503 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 1.6029 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -1.3318 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 0.2512 0.5582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8451 2.0256 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 -1.8547 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 1.7634 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -1.2851 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -1.2427 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -0.5052 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.1082 0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0230 0.3445 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 -1.3895 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 -1.8991 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1053 -0.1178 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 -1.1699 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 1.1900 -2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6725 1.2266 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5243 0.6248 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 -2.6070 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 -1.6337 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 -1.2262 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 -0.4127 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 2.4235 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 0.8591 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 -1.0899 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5546 1.3148 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 2.3924 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 2.0579 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 2.3197 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 -0.9631 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -2.3865 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 2.3941 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 2.9113 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 -2.4711 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -2.3402 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 1.3800 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 2.0664 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 2.6989 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 -1.8700 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 -0.6809 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -2.2307 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -0.8868 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 0.1052 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 -1.3839 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 1.2674 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 0.2460 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 -0.0210 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 1.4128 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -2.9463 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2753 -1.4782 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3057 -0.2688 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0930 0.0942 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7589 0.5186 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 1.0254 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 2.2189 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 0.9727 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 2.2630 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 0.4316 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0098 0.0346 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 1.6838 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 -3.5305 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 -2.5018 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9000 -2.7342 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -0.7772 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 -2.5165 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1983 -1.7963 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 3.0525 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3337 1.7366 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 80 1 0 0 0 0
2 28 2 0 0 0 0
3 30 1 0 0 0 0
3 81 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 28 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 26 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
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
ZSSKGAAIGRYCEP-SDDNWOMQSA-N
4.4 Canonical SMILES
CC1(CC2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)[C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO
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
