3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
5.2333 -1.1048 -0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2720 2.9916 0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -0.5970 -0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -0.6280 -0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0658 0.6524 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5933 0.6538 -0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1184 -0.5530 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2171 -0.2877 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1397 -1.8224 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 1.7747 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -1.8847 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 1.1988 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 1.9386 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 -0.8691 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -0.5619 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 1.9470 -0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2811 0.6320 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 -1.7391 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 0.5968 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7429 -1.7522 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -0.5859 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 0.6993 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5154 0.5618 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -0.4024 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -0.3847 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 -1.7491 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -2.7630 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 2.6900 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 2.0244 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 -2.1885 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -2.6885 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 1.3249 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 1.7200 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 2.8259 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 2.0393 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 -0.0569 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 -1.7898 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -0.9770 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 2.1775 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -2.0256 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 -2.6723 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 1.5045 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 3.8252 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 -2.6831 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0604 -1.4991 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1
4.3 InChlKey
QZZRQURPSRWTLG-WOVZSMEKSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CC(C4=C3C=CC(=C4)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H](C4=C3C=CC(=C4)O)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
