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
4.2442 -0.4188 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -2.2194 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9001 0.7181 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8108 0.4654 -0.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0240 -0.5363 0.7254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1319 0.7980 0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6190 0.7559 -0.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2291 0.2707 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4465 -0.5766 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 -0.5078 0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2213 1.8638 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 1.9120 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -1.7929 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 -1.2555 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 2.0332 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -1.8178 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1225 -1.7224 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8396 -0.5412 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 0.1224 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 0.8452 -0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6283 0.7281 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8749 1.9934 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5518 0.7440 0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2227 2.3565 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 0.5433 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -3.4798 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -0.1808 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9923 -0.4947 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1969 0.0760 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0795 -2.0139 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1089 1.5970 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5364 -0.2654 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 -0.1847 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 1.0682 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 0.7282 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3408 2.1489 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 2.6405 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 1.8662 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 2.8948 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 -2.4285 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 -2.4019 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 -1.7491 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -1.4812 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 2.1662 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 2.9283 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 -2.6083 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -2.6647 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 -0.7183 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3198 -1.3846 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 -0.0166 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 -0.8015 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 0.9190 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 0.3940 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6058 0.4616 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 0.0179 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 1.7113 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0343 2.0542 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3644 2.8854 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5812 0.8065 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -1.1837 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 2.8540 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 2.8132 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 2.5940 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 0.9421 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3209 -0.0762 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 -3.3812 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 -4.2103 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 -3.8612 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -0.5803 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9979 -0.0395 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2035 -0.3727 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9160 -2.2865 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -2.4058 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -2.5294 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9858 1.9795 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0576 2.1030 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2284 1.8854 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5599 0.0814 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3692 0.2068 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7248 -1.3431 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 60 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 65 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 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 27 2 0 0 0 0
25 64 1 0 0 0 0
26 66 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 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 32 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,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
4.2 InChl
InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1
4.3 InChlKey
GQVCGTRDXSDAHC-KNXFMRPFSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)OC)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)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
