3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-3.1347 -2.3978 -1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 3.9558 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 2.8937 0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1565 -1.1418 -0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0148 -1.6640 0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3152 -1.6548 -0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9833 -1.2762 0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4393 -1.2497 0.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4838 -1.0246 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 -1.7370 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -1.4326 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 0.1961 0.9350 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4454 -1.6022 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -1.3124 -1.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2114 0.4043 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 -3.2184 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 0.6612 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -1.8670 0.9025 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1339 -2.2944 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 0.4394 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -0.0606 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 2.0033 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 1.9112 2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 2.7536 0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9754 -1.3887 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -1.5351 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 1.7396 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4728 2.9158 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 -2.1932 -3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 0.1013 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4237 0.8870 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 2.3883 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0132 2.7423 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 3.0572 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -2.7499 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 -0.1603 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 0.0662 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -1.3357 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 -1.2218 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 -2.7919 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -0.8737 3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -2.4787 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 0.8702 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 -2.5405 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -0.8128 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 -1.2245 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 0.9813 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 0.7620 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4292 0.7122 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -3.6331 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -3.7551 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 -3.5144 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 -2.9586 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -3.3251 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -2.2317 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9875 -2.1343 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2577 0.0799 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 -0.1247 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 0.3194 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 1.9884 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 2.3434 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 3.0518 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 -1.7292 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 -1.8649 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 -1.6644 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -0.5048 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 -2.2261 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0265 2.6734 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 1.0899 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6587 1.2536 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 2.5058 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 3.0653 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 3.9037 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 -1.8534 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 -1.5081 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 -3.1567 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0823 0.5414 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 4.3903 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5059 0.4185 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1785 2.3926 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1745 3.8265 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7846 2.3026 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 2.8412 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 2.7237 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 4.1480 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 3.8575 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 32 1 0 0 0 0
3 86 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 36 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 13 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 20 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 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 24 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 79 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C31H52O3/c1-20(11-10-15-27(2,3)33)21-14-16-31(8)26-24(34-9)19-23-22(12-13-25(32)28(23,4)5)29(26,6)17-18-30(21,31)7/h10,15,19-22,24-26,32-33H,11-14,16-18H2,1-9H3/b15-10+/t20-,21-,22-,24+,25+,26-,29+,30-,31+/m1/s1
4.3 InChlKey
DOXNRZCBQJYCBO-SRZVJSNHSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)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
