3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-2.8999 -2.3262 1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8449 -1.6350 -1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 -0.0989 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 2.0655 -0.0125 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3532 0.6197 -0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0077 -0.1929 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 0.2145 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 0.4171 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7825 2.9720 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 2.5255 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -1.7138 0.7528 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2247 2.2699 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 1.2108 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 1.2809 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -1.1534 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 -2.0617 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 -0.5354 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 1.0242 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2224 -0.7061 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 0.0663 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 -2.0223 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 -2.9530 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 0.7326 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0501 0.1347 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5036 0.0256 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 3.7043 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 3.5473 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 3.0167 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 3.2108 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 -2.1284 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 1.8214 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 3.0131 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 1.2621 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 -1.4343 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -3.0921 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -1.1647 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 1.6634 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 -1.0366 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 -2.1064 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -2.7535 3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -2.9443 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 -3.5735 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -3.3826 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 1.7907 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0447 0.4616 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 0.5450 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 17 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline
4.2 InChl
InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1
4.3 InChlKey
WXVSPYOOFCCEII-KXBFYZLASA-N
4.4 Canonical SMILES
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
4.5 lsomeric SMILES
CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
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 |
| 枸杞小波 |
Medlar Barberry |
Berberis zycium |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
7. 相关靶点
8. 相关疾病
