3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
6.5678 0.2311 -0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7794 -0.7852 -2.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -0.4164 0.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3083 0.6761 -0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8837 -0.4178 0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2488 -0.2399 1.0778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4232 -0.3725 -0.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0564 0.8704 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 -1.7388 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 1.1276 0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0449 -1.6235 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 1.8282 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6617 1.1345 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 -1.3782 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.3037 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -0.0879 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 2.0739 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 -1.0800 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3932 1.1582 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -0.2773 2.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 -1.3441 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3595 0.0158 -1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5522 -2.5904 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9062 -0.5365 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8807 0.0609 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1453 0.6157 -0.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7073 -0.2225 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 -0.0842 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 2.1322 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8893 0.0701 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3941 -1.5984 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6996 0.4953 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 0.3362 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 -0.6593 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -0.8066 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 -2.0339 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -2.5537 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7905 1.2765 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -1.5682 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -2.5572 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.4893 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 2.4429 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 1.3165 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 1.5726 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -2.3599 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 -1.3078 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 3.2126 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 2.5116 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 0.7492 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 0.1834 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -0.9515 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9341 2.9642 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -0.9194 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 1.1154 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 2.1139 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 0.3698 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.2914 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 0.0487 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 -2.1247 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 -1.5990 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5592 0.0447 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -2.8353 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -3.0688 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -3.0629 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 -0.6469 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7718 0.1701 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1210 0.4464 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4473 0.0785 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3151 2.3783 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2134 2.5871 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9516 2.6136 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9836 1.1490 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7757 -0.4406 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7985 -0.2968 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3112 -2.0629 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5559 -2.0791 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3165 -1.8273 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8434 1.5395 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5766 -0.0575 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6864 0.4419 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 2 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8+/t20-,21+,23+,24-,26+,27-,28-,29-,30+/m0/s1
4.3 InChlKey
MXEWOTISHNVRHW-OZLGEKPZSA-N
4.4 Canonical SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
4.5 lsomeric SMILES
-
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
