3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-5.1363 -1.0262 -0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 -2.2005 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 0.9523 0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5758 -0.2956 0.0545 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8069 0.5005 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1192 -0.0394 0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1330 2.1108 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 1.1862 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -1.4598 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 2.4120 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 -0.8348 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 1.4538 1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 1.5621 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 -1.6970 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 0.0807 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 1.0945 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 -1.2153 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 -1.1617 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -0.3097 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -0.7015 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 -0.6138 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 0.2025 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 -0.6299 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 0.3316 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 1.8637 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 3.0284 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 1.4592 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 0.9380 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -2.3948 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 -1.2719 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8947 3.2200 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 2.7808 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 1.7403 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 0.7126 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 2.3556 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 1.7722 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 2.5070 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -2.6349 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 0.2710 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -0.8428 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 0.8996 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 1.8201 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.1382 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -2.1584 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1735 -1.7367 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 -1.7766 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 0.4138 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -1.2172 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5108 -0.9945 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 0.2679 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.2172 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 -0.2042 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17?,19+,20+/m0/s1
4.3 InChlKey
RSWGJHLUYNHPMX-RMGPQRKISA-N
4.4 Canonical SMILES
CC(C)C1=CC2=CCC3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 松香 |
Colophony |
Pinus massoniana |
| 血竭 |
Calamus gum, Dragon's blood |
Sanguis Draconis |
7. 相关靶点
8. 相关疾病
