3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
6.7418 0.6462 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0856 2.3543 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -1.2024 0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9430 -0.2403 1.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5678 -0.4937 1.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0996 -0.3675 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1685 -0.7118 0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2657 -0.9611 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -0.6592 -0.4944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6851 -0.3087 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -1.1746 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -0.4922 1.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 0.5004 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -1.6077 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5631 -2.6979 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 0.0465 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 -0.1228 -1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 0.5654 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 -2.1753 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 0.1529 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -0.0851 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 -1.0260 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 0.7118 -0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2082 -1.8448 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 0.3694 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3602 0.9224 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6883 2.2924 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 1.3369 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6519 2.2645 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7057 3.3462 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 0.6617 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 0.7864 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 -1.5018 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 0.6898 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 0.2747 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 0.0628 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -1.6289 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 -1.1565 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 0.5999 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -0.8936 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 -2.2452 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -1.3436 2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 0.3932 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 0.2176 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 1.5120 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -2.5836 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -2.9318 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5158 -3.0123 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -3.3496 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 -0.7299 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 0.8970 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 1.0733 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 -2.6169 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -2.3897 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 -2.7206 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3003 0.7683 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -0.8367 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 0.3632 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 -1.1017 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4705 -1.7216 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8159 -0.9919 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 1.7600 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9695 -0.9314 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 -2.2146 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 -2.6277 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9373 0.3162 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 1.0654 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4010 0.9970 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1401 0.2081 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6995 2.5729 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2723 1.4509 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0455 3.2042 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6374 2.1455 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 3.1979 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 4.3458 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 3.3432 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3482 0.6426 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5980 -0.3524 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3265 1.2208 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 28 1 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 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 36 1 0 0 0 0
8 37 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
XUGISPSHIFXEHZ-VEVYEIKRSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)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
