3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-3.2855 1.9808 2.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 2.9446 -1.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -4.1166 -1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0097 -2.3775 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 1.0337 0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7856 1.7038 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5164 1.4548 0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1719 1.1312 -0.7481 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2439 1.3618 -0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7744 1.5832 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 1.1196 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2107 1.4181 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 1.5912 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 -0.3358 -0.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3738 0.9540 1.8466 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1371 -0.5194 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 3.2606 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 2.1219 -0.7487 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3075 -0.9208 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 -0.5116 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -0.2993 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -2.2640 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 2.1223 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -1.9771 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 -2.9037 -1.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7596 1.7023 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 1.9052 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -3.2697 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5754 -2.0321 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 0.2419 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 1.6212 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3876 -0.6044 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -2.0810 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -2.4845 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -2.8936 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9749 -1.6614 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 2.5480 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 0.2928 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 0.9793 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 2.6008 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.0401 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 1.5362 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 2.4706 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 0.8708 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 0.7963 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 2.5452 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8862 -0.9742 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 0.7793 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 -0.9330 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 -0.8395 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -1.0354 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 3.7683 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 3.6013 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 3.6644 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 3.1983 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 0.0171 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -0.0650 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 -0.7690 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 2.0545 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1809 -2.0541 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 -2.3313 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 -3.1816 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 2.2809 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 1.9666 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 2.5830 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 0.8721 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 2.1473 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -4.2530 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 -2.9445 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -3.4085 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -1.5731 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1369 -2.9724 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0019 -1.3694 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -0.0944 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 0.9443 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 1.1989 4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 2.5349 3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 -3.8959 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 -0.2120 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1829 -1.8883 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -2.4403 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9116 -3.5214 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -2.6475 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -3.9663 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 -2.7169 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8011 -0.5836 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9346 -1.7945 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 -2.0855 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 78 1 0 0 0 0
4 33 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 18 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 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 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
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
15 21 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
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 32 2 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 33 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C32H52O4/c1-21(11-10-15-28(2,3)36-9)22-14-16-31(7)27-25(35-8)19-24-23(12-13-26(34)29(24,4)5)32(27,20-33)18-17-30(22,31)6/h10,15,19-23,25-27,34H,11-14,16-18H2,1-9H3/b15-10+/t21-,22-,23-,25+,26+,27+,30-,31+,32-/m1/s1
4.3 InChlKey
RJZHRGIIKCKCRF-NUDRNVDMSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)OC)[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=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
