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
-4.7620 1.4607 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 -1.4867 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1145 -0.0248 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 0.7939 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7765 -0.5484 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3014 -0.6766 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4977 0.4622 0.5642 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8347 0.5771 0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6367 1.9243 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 -1.5894 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 -0.8837 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1170 1.8542 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -2.0257 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 1.0389 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 0.3401 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 -2.1443 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -0.9066 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 1.4367 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -1.0117 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 1.3163 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 0.0936 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 -0.5962 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 -0.5829 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 0.3151 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 0.7134 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 1.8618 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 2.9029 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -1.8324 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 -2.5176 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7051 -0.9541 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 2.1393 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 2.6198 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -2.8580 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 -2.1226 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 1.0572 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 0.2757 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 2.0061 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -2.3488 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 -3.0040 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 1.1966 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -1.4893 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 2.4073 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3743 -1.9680 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 2.1880 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5350 0.8391 -0.1865 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 11 1 0 0 0 0
2 41 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 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 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
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 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 38 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 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 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
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
4.3 InChlKey
PROQIPRRNZUXQM-ZXXIGWHRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)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
