3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
8.5494 -0.1075 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 0.4850 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5931 -0.8100 0.1743 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0462 -0.8408 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8150 0.3796 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5479 0.1481 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5665 1.6511 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3138 0.4146 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3548 -1.9185 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 1.7187 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -1.3330 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -2.1491 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2204 0.7430 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 -0.9828 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 1.0455 -0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1150 1.3828 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -2.1042 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 0.9078 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4502 -1.0663 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 1.3191 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1490 -0.1040 0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4394 2.4976 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 0.5648 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 0.1662 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3523 -0.3245 0.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5617 -1.8116 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5148 0.5750 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8554 -2.3901 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8635 0.6960 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2189 1.2475 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 -0.8700 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -0.7949 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 0.2173 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 0.1791 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 1.5431 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 2.6203 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -2.8414 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -2.1577 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 2.0504 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 2.5031 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 -1.4423 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 -1.8773 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 -2.9664 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -2.4051 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 1.7095 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 0.7640 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 -0.0225 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 1.0229 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 1.1542 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 2.4184 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7295 -3.0643 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 1.9580 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 0.8430 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 0.3194 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8141 -2.0837 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -0.8517 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9158 1.7097 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1209 1.9788 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9992 -0.4258 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 3.0742 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 2.5786 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7789 3.0032 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 0.5546 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 0.1670 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8665 -1.0192 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 -0.2869 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 -2.3982 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 -1.9530 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9036 -3.4644 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 -2.2524 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7370 -1.9282 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0400 1.1451 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 -0.2853 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7457 1.3262 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9834 1.1719 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0485 1.8900 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 65 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 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 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 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
30 75 1 0 0 0 0
30 76 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,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-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/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
ZTJFINKUHDHOSM-KEJCWXRGSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
4.5 lsomeric SMILES
CC[C@@H](/C=C/[C@@H](C)[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)C(=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
