3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
4.4333 1.0603 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 2.0361 -1.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 2.5660 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3363 -0.5859 0.6587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4796 -0.8916 -0.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9621 -1.1486 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7411 -0.4421 0.0239 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5733 0.1298 0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2260 0.7010 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -1.9724 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.6004 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 0.5818 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -0.0289 0.6298 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7278 -1.5180 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -0.4363 0.9808 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3149 -1.7215 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 -1.7004 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7883 -0.4722 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 -0.3263 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4046 -1.0732 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 1.2850 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 0.7046 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 0.1971 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 -0.8270 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 1.9562 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 1.4435 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 -0.4445 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5988 0.2925 -0.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5958 1.4227 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9514 0.8128 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 -0.0081 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -1.9984 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 0.4957 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 0.9436 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 1.5484 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2549 0.9615 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 -1.9891 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 -2.9691 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -2.4789 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 -1.2845 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -0.1099 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 1.5628 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 -2.4482 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5843 -0.7383 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 -1.3867 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -2.6441 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 -1.4358 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -1.9814 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 -2.5771 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 -1.9134 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 -0.9054 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 -2.0455 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 -1.2430 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 -0.7478 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 1.6991 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 1.6326 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 0.4318 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 0.9370 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -0.1386 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3896 -0.4171 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 -1.9163 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0759 2.8796 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 0.1875 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3664 -1.3446 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 -0.3861 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3739 1.5401 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8532 1.3108 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6668 -0.0082 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 26 2 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 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 18 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(1S)-1-[(10R,13S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
4.2 InChl
InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16?,17-,20?,21+,22?,23?,24?,26-,27+/m0/s1
4.3 InChlKey
OIROZVSBVQAEPT-FCPRIQOKSA-N
4.4 Canonical SMILES
CC1CCC(OC1=O)[C@@H](C)[C@H]2CCC3[C@@]2(CCC4C3CCC5=CC(=O)C=C[C@]45C)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
