3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
7.2746 -1.6755 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 1.2384 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0744 0.6403 -0.9803 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2639 0.9124 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4435 0.8457 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9602 0.0973 0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3023 0.5161 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 1.2023 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.2521 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 0.5887 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 0.0983 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3621 1.6006 0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6067 2.7664 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 0.3777 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 -0.5361 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -0.7285 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 1.5360 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -0.2512 -2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 1.1947 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 1.2828 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -1.0417 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 -1.3714 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8731 -1.8045 0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0956 -0.3059 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4878 -0.6521 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8328 -2.1502 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 -2.6684 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 -2.9644 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -0.4493 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -0.1758 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 1.9181 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.9600 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -0.5399 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 0.9357 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 0.5692 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 2.2057 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 2.2473 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 0.5271 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 1.6136 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5196 -0.0277 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 2.6892 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 3.0455 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 3.3389 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 3.1375 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 0.5811 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 -1.6754 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -0.1889 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 1.5470 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 2.1860 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 2.0068 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -0.5734 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 1.7295 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9327 1.5525 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 0.2311 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 1.4930 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 1.9260 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0865 -0.1222 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -1.6395 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4482 -1.8188 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6689 -2.8706 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 -0.8479 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 -0.6452 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5672 -0.3322 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2374 -0.0778 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5048 -2.2185 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8614 -2.2842 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 -2.0381 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1505 -3.6845 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7147 -2.7111 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8935 -2.5727 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2353 -4.0057 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -2.9765 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 65 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 2 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 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]-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
KIULDMFHZZHYKZ-DPAQBDIFSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(CCC34C)O)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]2C=CC4=C[C@H](CC[C@]34C)O)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
