3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
7.7941 -1.4700 0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2074 -1.6738 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 1.1690 -0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1718 0.0153 -1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7005 0.0964 -1.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2774 0.0986 0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9617 0.8085 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0301 1.0630 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 0.2204 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6148 -0.0038 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 1.1204 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 0.3952 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 -1.0827 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9766 1.8793 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1545 2.5765 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -0.7053 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 -0.1936 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -1.2828 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3055 1.6679 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 -0.9647 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 -0.3885 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 1.4562 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -1.3899 0.7985 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7997 2.3097 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8919 0.1671 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3284 -0.1848 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -1.5040 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9654 -1.4798 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0748 -2.7198 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 -0.9314 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 1.0184 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -0.8916 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -0.0899 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 0.1212 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 1.8657 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 -0.9910 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 0.7157 -3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 2.1403 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 0.9419 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 1.2127 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -0.4447 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -0.9180 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 -2.0173 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 2.7728 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 3.3681 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 2.7660 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 2.7263 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 -1.1353 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 0.5541 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 -1.9466 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 2.3592 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3920 1.7512 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 2.0397 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2733 -1.7367 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5058 -0.0635 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 0.5694 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 -0.7406 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 2.2745 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 1.3417 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 -2.3835 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 1.4559 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 2.8413 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 3.0217 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 0.2908 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -0.6596 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0846 -2.1142 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9982 0.6364 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -0.2287 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 -2.3728 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 -1.4342 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5539 -0.6203 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 -2.7383 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5799 -3.6500 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 -2.7391 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1569 -1.7126 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 66 1 0 0 0 0
2 27 1 0 0 0 0
2 75 1 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 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 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 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 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 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
4.3 InChlKey
INBGSXNNRGWLJU-ZHHJOTBYSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)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
